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

• ChemBase ID: 66620
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: [nH]1cc(c2ccccc12)CCCN
• Canonical SMILES: NCCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H14N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7,12H2
• InChIKey: OOIAXMPVZJKJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)propan-1-amine
• IUPAC Traditional name: 3-(1H-indol-3-yl)propan-1-amine
• Synonyms: 3-(1H-indol-3-yl)propan-1-amine; (1H-Indol-3-yl)-1-propanamine

Database IDs

• CAS Number: 6245-89-2
• MDL Number: MFCD00130194
• PubChem SID: 162032357
• PubChem CID: 28989

CALCULATED PROPERTIES

• Acid pKa: 17.307821
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0889823
• LogD (pH = 7.4): -0.56650203
• Log P: 1.9310061
• Molar Refractivity: 54.9739 cm^3
• Polarizability: 22.61977 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.802

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%