N-(thiophen-3-ylmethyl)aniline hydrochloride

• ChemBase ID: 267471
• Molecular Formular: C11H12ClNS
• Molecular Mass: 225.73768
• Monoisotopic Mass: 225.03789807
• SMILES: c1(cscc1)CNc1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)NCc1cscc1.Cl
• InChI: InChI=1S/C11H11NS.ClH/c1-2-4-11(5-3-1)12-8-10-6-7-13-9-10;/h1-7,9,12H,8H2;1H
• InChIKey: CREYUAYVZZJHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-3-ylmethyl)aniline hydrochloride
• IUPAC Traditional name: N-(thiophen-3-ylmethyl)aniline hydrochloride
• Synonyms: N-(thiophen-3-ylmethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD16547577
• PubChem SID: 164323381
• PubChem CID: 47003033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9404545
• LogD (pH = 7.4): 2.9508054
• Log P: 2.950939
• Molar Refractivity: 57.9702 cm^3
• Polarizability: 21.557709 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.735

Product Information

• Purity: 95%