N-[(4-bromophenyl)methyl]-N-methylcyclopentanamine

• ChemBase ID: 34994
• Molecular Formular: C13H18BrN
• Molecular Mass: 268.19272
• Monoisotopic Mass: 267.06226158
• SMILES: N(Cc1ccc(Br)cc1)(C1CCCC1)C
• Canonical SMILES: CN(C1CCCC1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C13H18BrN/c1-15(13-4-2-3-5-13)10-11-6-8-12(14)9-7-11/h6-9,13H,2-5,10H2,1H3
• InChIKey: FPQVOAABPBDASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-bromophenyl)methyl]-N-methylcyclopentanamine
• IUPAC Traditional name: N-[(4-bromophenyl)methyl]-N-methylcyclopentanamine
• Synonyms: N-(4-Bromobenzyl)-N-cyclopentyl-N-methylamine

Database IDs

• MDL Number: MFCD12027189
• PubChem SID: 160998301
• PubChem CID: 25219589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6102346
• LogD (pH = 7.4): 1.7294912
• Log P: 4.038097
• Molar Refractivity: 68.6367 cm^3
• Polarizability: 26.686895 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false