3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}aniline

• ChemBase ID: 273359
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1c(csc1)CN(Cc1cc(N)ccc1)C
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)N
• InChI: InChI=1S/C12H15N3S/c1-15(7-12-8-16-9-14-12)6-10-3-2-4-11(13)5-10/h2-5,8-9H,6-7,13H2,1H3
• InChIKey: RPJHXFTVSBKUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}aniline
• IUPAC Traditional name: 3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}aniline
• Synonyms: 3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}aniline

Database IDs

• MDL Number: MFCD16060401
• PubChem SID: 164329269
• PubChem CID: 52182450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23247685
• LogD (pH = 7.4): 1.4542826
• Log P: 1.5504544
• Molar Refractivity: 68.5999 cm^3
• Polarizability: 25.880445 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.861

Product Information

• Purity: 95%