(5-methoxy-1H-indol-2-yl)methanamine

• ChemBase ID: 15591
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CN
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CN
• InChI: InChI=1S/C10H12N2O/c1-13-9-2-3-10-7(5-9)4-8(6-11)12-10/h2-5,12H,6,11H2,1H3
• InChIKey: UGMMLOHVKZGOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-1H-indol-2-yl)methanamine
• IUPAC Traditional name: (5-methoxy-1H-indol-2-yl)methanamine
• Synonyms: [(5-Methoxy-1H-indol-2-yl)methyl]amine; 1-(5-methoxy-1H-indol-2-yl)methanamine

Database IDs

• CAS Number: 130445-55-5
• MDL Number: MFCD00894008
• PubChem SID: 160978898
• PubChem CID: 195658

CALCULATED PROPERTIES

• Acid pKa: 15.99982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9514731
• LogD (pH = 7.4): -0.65699047
• Log P: 0.9601061
• Molar Refractivity: 51.9586 cm^3
• Polarizability: 21.457739 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false