(1-methyl-1H-pyrrol-3-yl)methanamine

• ChemBase ID: 286149
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: n1(cc(cc1)CN)C
• Canonical SMILES: NCc1ccn(c1)C
• InChI: InChI=1S/C6H10N2/c1-8-3-2-6(4-7)5-8/h2-3,5H,4,7H2,1H3
• InChIKey: ZAOLDHBNVDOBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrrol-3-yl)methanamine
• IUPAC Traditional name: (1-methylpyrrol-3-yl)methanamine
• Synonyms: (1-methyl-1H-pyrrol-3-yl)methanamine; 1H-PYRROLE-3-METHANAMINE, 1-METHYL-

Database IDs

• CAS Number: 20863-72-3
• MDL Number: MFCD08703643
• PubChem SID: 180671680
• PubChem CID: 55254375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5899334
• LogD (pH = 7.4): -1.6894932
• Log P: 0.40257442
• Molar Refractivity: 34.1869 cm^3
• Polarizability: 13.169054 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.166

Product Information

• Purity: 95%; 98%