methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine dihydrate

• ChemBase ID: 30614
• Molecular Formular: C7H17N3O2
• Molecular Mass: 175.22878
• Monoisotopic Mass: 175.1320768
• SMILES: n1(c(ncc1)C)CCNC.O.O
• Canonical SMILES: CNCCn1ccnc1C.O.O
• InChI: InChI=1S/C7H13N3.2H2O/c1-7-9-4-6-10(7)5-3-8-2;;/h4,6,8H,3,5H2,1-2H3;2*1H2
• InChIKey: SHIUWAAIFMZXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine dihydrate
• IUPAC Traditional name: methyl[2-(2-methylimidazol-1-yl)ethyl]amine dihydrate
• Synonyms: Methyl-[2-(2-methyl-imidazol-1-yl)-ethyl]-amine dihydrate

Database IDs

• MDL Number: MFCD11506481
• PubChem SID: 160993921
• PubChem CID: 46736426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.314344
• LogD (pH = 7.4): -2.754041
• Log P: -0.16288683
• Molar Refractivity: 41.0746 cm^3
• Polarizability: 15.87437 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false