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

• ChemBase ID: 25205
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: c12[nH]c3c(c1CCCC2CN)cc(cc3)OC
• Canonical SMILES: NCC1CCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C14H18N2O/c1-17-10-5-6-13-12(7-10)11-4-2-3-9(8-15)14(11)16-13/h5-7,9,16H,2-4,8,15H2,1H3
• InChIKey: SPJVBNCWKSIYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanamine
• IUPAC Traditional name: (6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanamine
• Synonyms: (6-Methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-methylamine

Database IDs

• MDL Number: MFCD09971901
• PubChem SID: 160988512
• PubChem CID: 46736073

CALCULATED PROPERTIES

• Acid pKa: 17.265596
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0221967
• LogD (pH = 7.4): -0.41494477
• Log P: 1.9936535
• Molar Refractivity: 69.0804 cm^3
• Polarizability: 27.938862 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false