3-methyl-1-(pyridin-2-yl)butan-1-amine

• ChemBase ID: 239484
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: n1c(C(CC(C)C)N)cccc1
• Canonical SMILES: CC(CC(c1ccccn1)N)C
• InChI: InChI=1S/C10H16N2/c1-8(2)7-9(11)10-5-3-4-6-12-10/h3-6,8-9H,7,11H2,1-2H3
• InChIKey: CQQSJHCEEUYAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pyridin-2-yl)butan-1-amine
• IUPAC Traditional name: 3-methyl-1-(pyridin-2-yl)butan-1-amine
• Synonyms: 3-methyl-1-(pyridin-2-yl)butan-1-amine

Database IDs

• MDL Number: MFCD12153903
• PubChem SID: 164295394
• PubChem CID: 60818623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0625885
• LogD (pH = 7.4): 0.3721383
• Log P: 1.7856882
• Molar Refractivity: 50.0198 cm^3
• Polarizability: 20.19037 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%