1-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine

• ChemBase ID: 261237
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(CCC(Nc2cc(N)ccc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)Nc1cccc(c1)N
• InChI: InChI=1S/C12H19N3/c1-15-7-5-11(6-8-15)14-12-4-2-3-10(13)9-12/h2-4,9,11,14H,5-8,13H2,1H3
• InChIKey: HERSLVLGFZDVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine
• IUPAC Traditional name: 1-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine
• Synonyms: 1-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine

Database IDs

• MDL Number: MFCD12167289
• PubChem SID: 164317147
• PubChem CID: 43373464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6340036
• LogD (pH = 7.4): -0.9219651
• Log P: 0.6439041
• Molar Refractivity: 66.4033 cm^3
• Polarizability: 24.47331 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 40°C
• Hydrophobicity(logP): 0.472

Product Information

• Purity: 95%