3-{2-[cyclopropyl(methyl)amino]ethyl}aniline

• ChemBase ID: 246920
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: C1(CC1)N(CCc1cc(N)ccc1)C
• Canonical SMILES: CN(C1CC1)CCc1cccc(c1)N
• InChI: InChI=1S/C12H18N2/c1-14(12-5-6-12)8-7-10-3-2-4-11(13)9-10/h2-4,9,12H,5-8,13H2,1H3
• InChIKey: QWDGZWBPLJZAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[cyclopropyl(methyl)amino]ethyl}aniline
• IUPAC Traditional name: 3-{2-[cyclopropyl(methyl)amino]ethyl}aniline
• Synonyms: 3-{2-[cyclopropyl(methyl)amino]ethyl}aniline

Database IDs

• MDL Number: MFCD21194058
• PubChem SID: 164302830
• PubChem CID: 65350218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5511762
• LogD (pH = 7.4): -0.17398317
• Log P: 1.8399423
• Molar Refractivity: 61.2673 cm^3
• Polarizability: 23.271315 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.472

Product Information

• Purity: 95%