6-methyl-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine

• ChemBase ID: 181954
• Molecular Formular: C21H24N2
• Molecular Mass: 304.42866
• Monoisotopic Mass: 304.19394878
• SMILES: c12[nH]c3c(c1CCCC2N[C@H](c1ccccc1)C)cc(cc3)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC(c1[nH]2)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C21H24N2/c1-14-11-12-19-18(13-14)17-9-6-10-20(21(17)23-19)22-15(2)16-7-4-3-5-8-16/h3-5,7-8,11-13,15,20,22-23H,6,9-10H2,1-2H3/t15-,20?/m0/s1
• InChIKey: KCWLEYXMVGFASS-OOJLDXBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
• IUPAC Traditional name: 6-methyl-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine

Database IDs

• PubChem SID: 164237864
• PubChem CID: 11427802

CALCULATED PROPERTIES

• Acid pKa: 16.766685
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1118069
• LogD (pH = 7.4): 3.5047643
• Log P: 5.19362
• Molar Refractivity: 96.5244 cm^3
• Polarizability: 38.813377 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds