2-(2-ethyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine

• ChemBase ID: 267539
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c(n(c2c1cccc2)CCN)CC
• Canonical SMILES: NCCn1c(CC)nc2c1cccc2
• InChI: InChI=1S/C11H15N3/c1-2-11-13-9-5-3-4-6-10(9)14(11)8-7-12/h3-6H,2,7-8,12H2,1H3
• InChIKey: JXHFUIWSTBPPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-ethyl-1,3-benzodiazol-1-yl)ethanamine
• Synonyms: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD10024204
• PubChem SID: 164323449
• PubChem CID: 12299118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0859861
• LogD (pH = 7.4): -0.7228892
• Log P: 1.5097969
• Molar Refractivity: 56.8826 cm^3
• Polarizability: 23.434488 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%