(1-methyl-1H-indol-4-yl)methanamine

• ChemBase ID: 92210
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: n1(c2c(c(ccc2)CN)cc1)C
• Canonical SMILES: NCc1cccc2c1ccn2C
• InChI: InChI=1S/C10H12N2/c1-12-6-5-9-8(7-11)3-2-4-10(9)12/h2-6H,7,11H2,1H3
• InChIKey: WWWDKISXGAVFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-indol-4-yl)methanamine
• IUPAC Traditional name: (1-methylindol-4-yl)methanamine
• Synonyms: 1-(1-Methyl-1H-indol-4-yl)methylamine; 4-(Aminomethyl)-1-methyl-1H-indole 97%

Database IDs

• CAS Number: 864264-02-8
• MDL Number: MFCD08690264
• PubChem SID: 162078908
• PubChem CID: 18525784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5789326
• LogD (pH = 7.4): -0.75536335
• Log P: 1.4214523
• Molar Refractivity: 50.5146 cm^3
• Polarizability: 20.767008 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43.5-46.5°C

Safety Information

• Storage Warning: Corrosive