1-N-(1-benzylpiperidin-4-yl)benzene-1,2-diamine

• ChemBase ID: 73553
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: Nc1c(cccc1)NC1CCN(CC1)Cc1ccccc1
• Canonical SMILES: Nc1ccccc1NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3/c19-17-8-4-5-9-18(17)20-16-10-12-21(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,20H,10-14,19H2
• InChIKey: MHXACMFKKGZLNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(1-benzylpiperidin-4-yl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(1-benzylpiperidin-4-yl)benzene-1,2-diamine
• Synonyms: N1-(1-benzyl-4-piperidyl)benzene-1,2-diamine; N-(1-Benzyl-4-piperidyl)benzene-1,2-diamine, tech

Database IDs

• CAS Number: 57718-47-5
• MDL Number: MFCD00023740
• PubChem SID: 162038472
• PubChem CID: 93779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.81054777
• LogD (pH = 7.4): 0.83449537
• Log P: 2.3683772
• Molar Refractivity: 91.0159 cm^3
• Polarizability: 34.102783 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-112°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: TECH