2-methyl-2-[(pyridin-3-ylmethyl)amino]propan-1-ol

• ChemBase ID: 312210
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: N(C(CO)(C)C)Cc1cnccc1
• Canonical SMILES: OCC(NCc1cccnc1)(C)C
• InChI: InChI=1S/C10H16N2O/c1-10(2,8-13)12-7-9-4-3-5-11-6-9/h3-6,12-13H,7-8H2,1-2H3
• InChIKey: ZYKZTDZNOFYWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(pyridin-3-ylmethyl)amino]propan-1-ol
• IUPAC Traditional name: 2-methyl-2-[(pyridin-3-ylmethyl)amino]propan-1-ol
• Synonyms: 2-methyl-2-[(3-pyridinylmethyl)amino]-1-propanol

Database IDs

• CAS Number: 893615-23-1
• MDL Number: MFCD04573186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7005246
• LogD (pH = 7.4): -1.2012273
• Log P: 0.3209719
• Molar Refractivity: 52.4984 cm^3
• Polarizability: 20.78035 Å^3
• Polar Surface Area: 45.15 Å^2