methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase ID: 286042
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: n1c2c(sc1CNC)CCCC2
• Canonical SMILES: CNCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C9H14N2S/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h10H,2-6H2,1H3
• InChIKey: CBIDDNFHMBPUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC Traditional name: methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• Synonyms: methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine; N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

Database IDs

• MDL Number: MFCD05222343
• PubChem SID: 180671573
• PubChem CID: 3249913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.76288986
• LogD (pH = 7.4): 0.9714919
• Log P: 1.7221634
• Molar Refractivity: 50.8379 cm^3
• Polarizability: 19.783682 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.426

Product Information

• Purity: 95%