[1-(3-bromophenyl)cyclopropyl]methanamine

• ChemBase ID: 275291
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: C1(CC1)(c1cc(Br)ccc1)CN
• Canonical SMILES: NCC1(CC1)c1cccc(c1)Br
• InChI: InChI=1S/C10H12BrN/c11-9-3-1-2-8(6-9)10(7-12)4-5-10/h1-3,6H,4-5,7,12H2
• InChIKey: ZVBYCRYOXQHUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-bromophenyl)cyclopropyl]methanamine
• IUPAC Traditional name: [1-(3-bromophenyl)cyclopropyl]methanamine
• Synonyms: [1-(3-bromophenyl)cyclopropyl]methanamine; (1-(3-Bromophenyl)cyclopropyl)methanamine

Database IDs

• CAS Number: 886365-87-3
• MDL Number: MFCD07374427
• PubChem SID: 164331201
• PubChem CID: 43345650

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5484567
• LogD (pH = 7.4): 0.41969523
• Log P: 2.4356759
• Molar Refractivity: 53.9767 cm^3
• Polarizability: 21.121786 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.73

Product Information

• Purity: 95%; 95+%; 98%