3-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]propan-1-amine

• ChemBase ID: 30360
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CCCN
• Canonical SMILES: NCCCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C13H19N3/c1-10(2)16-12-7-4-3-6-11(12)15-13(16)8-5-9-14/h3-4,6-7,10H,5,8-9,14H2,1-2H3
• InChIKey: FCCQEQFJYHDCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]propan-1-amine
• IUPAC Traditional name: 3-(1-isopropyl-1,3-benzodiazol-2-yl)propan-1-amine
• Synonyms: 3-(1-Isopropyl-1H-benzoimidazol-2-yl)-propylamine

Database IDs

• MDL Number: MFCD09914542
• PubChem SID: 160993667
• PubChem CID: 25315227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5986098
• LogD (pH = 7.4): -0.52980053
• Log P: 1.9811718
• Molar Refractivity: 66.2874 cm^3
• Polarizability: 27.12843 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false