1H-indol-3-ylmethanamine

• ChemBase ID: 24770
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1(c[nH]c2c1cccc2)CN
• Canonical SMILES: NCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2
• InChIKey: JXYGLMATGAAIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-3-ylmethanamine; (1H-indol-3-yl)methanamine
• IUPAC Traditional name: 1H-indol-3-ylmethanamine
• Synonyms: C-(1H-Indol-3-yl)-methylamine; 1H-Indol-3-ylmethylamine; (1H-Indol-3-yl)methanamine

Database IDs

• CAS Number: 22259-53-6
• MDL Number: MFCD01631210
• PubChem SID: 160988077
• PubChem CID: 472107

CALCULATED PROPERTIES

• Acid pKa: 15.978698
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.8091992
• LogD (pH = 7.4): -1.0640454
• Log P: 1.1977762
• Molar Refractivity: 45.6179 cm^3
• Polarizability: 19.00906 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.528

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%