[(3,5-dichlorophenyl)methyl](heptyl)amine

• ChemBase ID: 29036
• Molecular Formular: C14H21Cl2N
• Molecular Mass: 274.22924
• Monoisotopic Mass: 273.10510504
• SMILES: c1c(cc(cc1Cl)CNCCCCCCC)Cl
• Canonical SMILES: CCCCCCCNCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C14H21Cl2N/c1-2-3-4-5-6-7-17-11-12-8-13(15)10-14(16)9-12/h8-10,17H,2-7,11H2,1H3
• InChIKey: MGWUEURXLRWRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,5-dichlorophenyl)methyl](heptyl)amine
• IUPAC Traditional name: [(3,5-dichlorophenyl)methyl](heptyl)amine
• Synonyms: N-(3,5-Dichlorobenzyl)-1-heptanamine

Database IDs

• MDL Number: MFCD10687683
• PubChem SID: 160992343
• PubChem CID: 457610

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2146237
• LogD (pH = 7.4): 3.254156
• Log P: 5.397289
• Molar Refractivity: 76.5922 cm^3
• Polarizability: 30.310163 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false