N-(1H-indol-6-ylmethyl)cyclopentanamine

• ChemBase ID: 28457
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: c12[nH]ccc1ccc(c2)CNC1CCCC1
• Canonical SMILES: C1CCC(C1)NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C14H18N2/c1-2-4-13(3-1)16-10-11-5-6-12-7-8-15-14(12)9-11/h5-9,13,15-16H,1-4,10H2
• InChIKey: QHDSREFSRVFBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-6-ylmethyl)cyclopentanamine
• IUPAC Traditional name: N-(1H-indol-6-ylmethyl)cyclopentanamine
• Synonyms: N-(1H-Indol-6-ylmethyl)cyclopentanamine

Database IDs

• MDL Number: MFCD09972005
• PubChem SID: 160991764
• PubChem CID: 28307675

CALCULATED PROPERTIES

• Acid pKa: 16.347221
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.23682047
• LogD (pH = 7.4): 0.42090175
• Log P: 2.9850585
• Molar Refractivity: 66.8057 cm^3
• Polarizability: 27.488956 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false