1-[(3,4-dichlorophenyl)methyl]piperidin-4-amine

• ChemBase ID: 272568
• Molecular Formular: C12H16Cl2N2
• Molecular Mass: 259.17484
• Monoisotopic Mass: 258.06905388
• SMILES: N1(Cc2cc(c(cc2)Cl)Cl)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H16Cl2N2/c13-11-2-1-9(7-12(11)14)8-16-5-3-10(15)4-6-16/h1-2,7,10H,3-6,8,15H2
• InChIKey: MCGIQVVVGVAMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]piperidin-4-amine
• Synonyms: 1-[(3,4-dichlorophenyl)methyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD10005787
• PubChem SID: 164328478
• PubChem CID: 10978156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3774396
• LogD (pH = 7.4): -0.39174482
• Log P: 2.3339097
• Molar Refractivity: 69.5921 cm^3
• Polarizability: 27.457062 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.488

Product Information

• Purity: 95%