2,2-dimethyl-1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine hydrochloride

• ChemBase ID: 286474
• Molecular Formular: C9H18ClN3
• Molecular Mass: 203.71232
• Monoisotopic Mass: 203.11892527
• SMILES: c1(cn(nc1)C)C(C(C)(C)C)N.Cl
• Canonical SMILES: Cn1ncc(c1)C(C(C)(C)C)N.Cl
• InChI: InChI=1S/C9H17N3.ClH/c1-9(2,3)8(10)7-5-11-12(4)6-7;/h5-6,8H,10H2,1-4H3;1H
• InChIKey: WBKKNONBJPHWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 2,2-dimethyl-1-(1-methylpyrazol-4-yl)propan-1-amine hydrochloride
• Synonyms: 2,2-dimethyl-1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD21602814
• PubChem SID: 180672005
• PubChem CID: 73994872

CALCULATED PROPERTIES

• Log P: 1.2089454
• Molar Refractivity: 61.2473 cm^3
• Polarizability: 19.629515 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7313577
• LogD (pH = 7.4): -0.53175586

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.845

Product Information

• Purity: 95%