[6-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 259354
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: N1(c2ncc(cc2)CN)CCN(CCC1)C
• Canonical SMILES: NCc1ccc(nc1)N1CCCN(CC1)C
• InChI: InChI=1S/C12H20N4/c1-15-5-2-6-16(8-7-15)12-4-3-11(9-13)10-14-12/h3-4,10H,2,5-9,13H2,1H3
• InChIKey: POYAHDAVWOUPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methanamine
• Synonyms: [6-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methanamine

Database IDs

• MDL Number: MFCD11168535
• PubChem SID: 164315264
• PubChem CID: 28744777

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.3881917
• LogD (pH = 7.4): -2.5447617
• Log P: 0.49092254
• Molar Refractivity: 68.0321 cm^3
• Polarizability: 25.787954 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.09

Product Information

• Purity: 95%