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

• ChemBase ID: 268365
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N(c1c(N)cccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Nc1ccccc1N
• InChI: InChI=1S/C12H19N3/c1-15-8-6-10(7-9-15)14-12-5-3-2-4-11(12)13/h2-5,10,14H,6-9,13H2,1H3
• InChIKey: ZXONFSGVQZHXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine
• Synonyms: 1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD12167299
• PubChem SID: 164324275
• PubChem CID: 21132352

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5232923
• LogD (pH = 7.4): -0.8655226
• Log P: 0.6439041
• Molar Refractivity: 66.4033 cm^3
• Polarizability: 24.473442 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.472

Product Information

• Purity: 95%