2-[(pyridin-4-ylmethyl)amino]butan-1-ol

• ChemBase ID: 312166
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: n1ccc(CNC(CO)CC)cc1
• Canonical SMILES: CCC(NCc1ccncc1)CO
• InChI: InChI=1S/C10H16N2O/c1-2-10(8-13)12-7-9-3-5-11-6-4-9/h3-6,10,12-13H,2,7-8H2,1H3
• InChIKey: MNDDVQNBQVPGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-4-ylmethyl)amino]butan-1-ol
• IUPAC Traditional name: 2-[(pyridin-4-ylmethyl)amino]butan-1-ol
• Synonyms: 2-[(4-pyridinylmethyl)amino]-1-butanol

Database IDs

• CAS Number: 869942-13-2
• MDL Number: MFCD04493151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5177855
• LogD (pH = 7.4): -1.1201125
• Log P: 0.56291765
• Molar Refractivity: 52.3842 cm^3
• Polarizability: 20.780096 Å^3
• Polar Surface Area: 45.15 Å^2