(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-8-yl)methanamine

• ChemBase ID: 17797
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: c12c(c3c([nH]2)CCCC3)cc(cc1CN)C
• Canonical SMILES: NCc1cc(C)cc2c1[nH]c1c2CCCC1
• InChI: InChI=1S/C14H18N2/c1-9-6-10(8-15)14-12(7-9)11-4-2-3-5-13(11)16-14/h6-7,16H,2-5,8,15H2,1H3
• InChIKey: SQJBXTLGFWHKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methyl-2,3,4,9-tetrahydro-1H-carbazol-8-yl)methanamine
• IUPAC Traditional name: (3-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanamine
• Synonyms: C-(3-Methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)-methylamine

Database IDs

• MDL Number: MFCD07186554
• PubChem SID: 160981104
• PubChem CID: 6494650

CALCULATED PROPERTIES

• Acid pKa: 17.205694
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.071475625
• LogD (pH = 7.4): 0.7665388
• Log P: 2.9275455
• Molar Refractivity: 68.1728 cm^3
• Polarizability: 27.236744 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false