(R)-(+)-N,N-Dimethyl-1-phenylethylamine
| Common Name: |
(R)-(+)-N,N-Dimethyl-1-phenylethylamine |
| IUPAC Name: |
(1R)-N,N-dimethyl-1-phenylethanamine |
| Molecular Formula: |
C10H15N |
| SMILES: |
CC(C1=CC=CC=C1)N(C)C |
| Inchi: |
1S/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3/t9-/m1/s1 |
| Inchi Key: |
BVURNMLGDQYNAF-SECBINFHSA-N |
| Cas No: |
19342-01-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
149.23 |
| Mass (g/mol) |
149.12 |
| Molar Refractivity |
48.72 |
| Net Charge |
1 |
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
3.24 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
183.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.568 |
| Vapor Density (Air =1) |
5.15 |
| Fraction Csp3 |
0.40 |
| LogP |
2.309 |
| iLOGP |
2.41 |
| XLOGP3 |
2.16 |
| WLOGP |
1.98 |
| MLOGP |
2.49 |
| ESOL Log S |
-2.40 |
| ESOL Solubility (mg/ml) |
0.597 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-1.86 |
| Ali Solubility (mg/ml) |
2.06 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.92 |
| Silicos-IT Solubility (mg/ml) |
0.18 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.68 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.654 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.986 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
