[(3,4-dichlorophenyl)methyl][2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase ID: 264893
• Molecular Formular: C13H18Cl2N2
• Molecular Mass: 273.20142
• Monoisotopic Mass: 272.08470395
• SMILES: c1(c(ccc(c1)CNCCN1CCCC1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)CNCCN1CCCC1
• InChI: InChI=1S/C13H18Cl2N2/c14-12-4-3-11(9-13(12)15)10-16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8,10H2
• InChIKey: VVLFUMKYXMNTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dichlorophenyl)methyl][2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC Traditional name: [(3,4-dichlorophenyl)methyl][2-(pyrrolidin-1-yl)ethyl]amine
• Synonyms: [(3,4-dichlorophenyl)methyl][2-(pyrrolidin-1-yl)ethyl]amine

Database IDs

• MDL Number: MFCD04399827
• PubChem SID: 164320803
• PubChem CID: 5039009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1651212
• LogD (pH = 7.4): 1.2332217
• Log P: 3.164126
• Molar Refractivity: 74.4757 cm^3
• Polarizability: 29.296787 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.839

Product Information

• Purity: 95%