2-(1-amino-3-methylbutyl)aniline

• ChemBase ID: 160272
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1ccc(c(c1)C(CC(C)C)N)N
• Canonical SMILES: CC(CC(c1ccccc1N)N)C
• InChI: InChI=1S/C11H18N2/c1-8(2)7-11(13)9-5-3-4-6-10(9)12/h3-6,8,11H,7,12-13H2,1-2H3
• InChIKey: SDYJLRMNAPWVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-amino-3-methylbutyl)aniline
• IUPAC Traditional name: 2-(1-amino-3-methylbutyl)aniline
• Synonyms: (2Z)-3-Amino-2-methyl-2-butenoic Acid Ethyl Ester; (Z)-3-Amino-2-methyl-2-butenoic Acid Ethyl Ester

Database IDs

• CAS Number: 54393-21-4
• PubChem SID: 162254407
• PubChem CID: 71313305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0311536
• LogD (pH = 7.4): 0.023024568
• Log P: 1.9407735
• Molar Refractivity: 57.3242 cm^3
• Polarizability: 22.243761 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid