[4-(thiophen-2-ylmethyl)phenyl]methanamine hydrochloride

• ChemBase ID: 77945
• Molecular Formular: C12H14ClNS
• Molecular Mass: 239.76426
• Monoisotopic Mass: 239.05354813
• SMILES: Cl.s1c(ccc1)Cc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)Cc1cccs1.Cl
• InChI: InChI=1S/C12H13NS.ClH/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12;/h1-7H,8-9,13H2;1H
• InChIKey: BRDMSBXGZSSVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiophen-2-ylmethyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(thiophen-2-ylmethyl)phenyl]methanamine hydrochloride
• Synonyms: 4-(thien-2-ylmethyl)benzylamine hydrochloride; [4-(Thien-2-ylmethyl)phenyl]methylamine hydrochloride; 4-(Thien-2-ylmethyl)benzylamine hydrochloride 97%

Database IDs

• CAS Number: 1112459-82-1
• MDL Number: MFCD12198118
• PubChem SID: 162042786
• PubChem CID: 43811053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.11382298
• LogD (pH = 7.4): 1.036948
• Log P: 3.1036897
• Molar Refractivity: 61.3125 cm^3
• Polarizability: 23.715036 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%