[(2-chlorophenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 29267
• Molecular Formular: C12H12ClNS
• Molecular Mass: 237.74838
• Monoisotopic Mass: 237.03789807
• SMILES: s1c(ccc1)CNCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNCc1cccs1
• InChI: InChI=1S/C12H12ClNS/c13-12-6-2-1-4-10(12)8-14-9-11-5-3-7-15-11/h1-7,14H,8-9H2
• InChIKey: VYOTZYLTMQWWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl](thiophen-2-ylmethyl)amine
• Synonyms: (2-Chlorophenyl)-N-(2-thienylmethyl)methanamine

Database IDs

• MDL Number: MFCD04051939
• PubChem SID: 160992574
• PubChem CID: 964961

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3162414
• LogD (pH = 7.4): 3.0501616
• Log P: 3.7729938
• Molar Refractivity: 65.6133 cm^3
• Polarizability: 25.640474 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false