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

• ChemBase ID: 312229
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: n1c(CNC(CO)CC)cccc1
• Canonical SMILES: CCC(NCc1ccccn1)CO
• InChI: InChI=1S/C10H16N2O/c1-2-9(8-13)12-7-10-5-3-4-6-11-10/h3-6,9,12-13H,2,7-8H2,1H3
• InChIKey: FWMIVMPEGRQSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 892591-96-7
• MDL Number: MFCD07412968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9545281
• LogD (pH = 7.4): -0.22679588
• Log P: 0.6443895
• Molar Refractivity: 51.862 cm^3
• Polarizability: 20.781199 Å^3
• Polar Surface Area: 45.15 Å^2