(butan-2-yl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 312539
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: n1cc(CNC(CC)C)ccc1
• Canonical SMILES: CCC(NCc1cccnc1)C
• InChI: InChI=1S/C10H16N2/c1-3-9(2)12-8-10-5-4-6-11-7-10/h4-7,9,12H,3,8H2,1-2H3
• InChIKey: VPTLWUJKNPIUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (pyridin-3-ylmethyl)(sec-butyl)amine
• Synonyms: N-(3-pyridinylmethyl)-2-butanamine

Database IDs

• CAS Number: 869941-70-8
• MDL Number: MFCD04519340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5705427
• LogD (pH = 7.4): -0.50584894
• Log P: 1.6098276
• Molar Refractivity: 50.8405 cm^3
• Polarizability: 20.189865 Å^3
• Polar Surface Area: 24.92 Å^2