3-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ylmethyl)pyridin-2-amine

• ChemBase ID: 240714
• Molecular Formular: C16H19N3
• Molecular Mass: 253.34216
• Monoisotopic Mass: 253.15789762
• SMILES: c1(c(nccc1)N)CN1CCc2c(CC1)cccc2
• Canonical SMILES: Nc1ncccc1CN1CCc2c(CC1)cccc2
• InChI: InChI=1S/C16H19N3/c17-16-15(6-3-9-18-16)12-19-10-7-13-4-1-2-5-14(13)8-11-19/h1-6,9H,7-8,10-12H2,(H2,17,18)
• InChIKey: JKKWMAKECDVPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)pyridin-2-amine
• Synonyms: 3-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ylmethyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD20165638
• PubChem SID: 164296624
• PubChem CID: 64380817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7749411
• LogD (pH = 7.4): 0.80712533
• Log P: 2.5155246
• Molar Refractivity: 80.1349 cm^3
• Polarizability: 30.04057 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.364

Product Information

• Purity: 95%