1-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propan-2-amine hydrochloride

• ChemBase ID: 236339
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)CC(N)C.Cl
• Canonical SMILES: CC(Cn1cnc2c1cc(C)c(c2)C)N.Cl
• InChI: InChI=1S/C12H17N3.ClH/c1-8-4-11-12(5-9(8)2)15(7-14-11)6-10(3)13;/h4-5,7,10H,6,13H2,1-3H3;1H
• InChIKey: ZNTVXPVKTVXIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propan-2-amine hydrochloride
• IUPAC Traditional name: 1-(5,6-dimethyl-1,3-benzodiazol-1-yl)propan-2-amine hydrochloride
• Synonyms: 1-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD22196569
• PubChem SID: 164292249
• PubChem CID: 71755694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4880822
• LogD (pH = 7.4): -0.30032247
• Log P: 2.129614
• Molar Refractivity: 62.3162 cm^3
• Polarizability: 25.198734 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.085

Product Information

• Purity: 95%