3-[(pyridin-3-ylmethyl)amino]propan-1-ol

• ChemBase ID: 240788
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: n1cc(CNCCCO)ccc1
• Canonical SMILES: OCCCNCc1cccnc1
• InChI: InChI=1S/C9H14N2O/c12-6-2-5-11-8-9-3-1-4-10-7-9/h1,3-4,7,11-12H,2,5-6,8H2
• InChIKey: DKSQDSSMOUQQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-ylmethyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(pyridin-3-ylmethyl)amino]propan-1-ol
• Synonyms: 3-[(3-pyridinylmethyl)amino]-1-propanol; 3-[(pyridin-3-ylmethyl)amino]propan-1-ol

Database IDs

• CAS Number: 6951-00-4
• MDL Number: MFCD00023612
• PubChem SID: 164296698
• PubChem CID: 81390

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3657553
• LogD (pH = 7.4): -1.9083384
• Log P: -0.31622005
• Molar Refractivity: 48.3068 cm^3
• Polarizability: 18.936802 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.25

Product Information

• Purity: 95%