3-(1H-indol-1-yl)propan-1-amine

• ChemBase ID: 114742
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: n1(ccc2c1cccc2)CCCN
• Canonical SMILES: NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C11H14N2/c12-7-3-8-13-9-6-10-4-1-2-5-11(10)13/h1-2,4-6,9H,3,7-8,12H2
• InChIKey: WUQNGTJFNCCRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(indol-1-yl)propan-1-amine
• Synonyms: [3-(1H-indol-1-yl)propyl]amine; 3-(1H-indol-1-yl)propan-1-amine

Database IDs

• CAS Number: 46170-17-6
• MDL Number: MFCD06357907
• PubChem SID: 162100224
• PubChem CID: 2512786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4672428
• LogD (pH = 7.4): -1.1072979
• Log P: 1.5586598
• Molar Refractivity: 54.8564 cm^3
• Polarizability: 22.616974 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.191

Product Information

• Purity: 95+%