ethyl({[4-(propan-2-yl)phenyl](pyridin-3-yl)methyl})amine

• ChemBase ID: 272053
• Molecular Formular: C17H22N2
• Molecular Mass: 254.36998
• Monoisotopic Mass: 254.17829871
• SMILES: C(c1cnccc1)(c1ccc(cc1)C(C)C)NCC
• Canonical SMILES: CCNC(c1cccnc1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H22N2/c1-4-19-17(16-6-5-11-18-12-16)15-9-7-14(8-10-15)13(2)3/h5-13,17,19H,4H2,1-3H3
• InChIKey: XCLOFVSSVHNWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[4-(propan-2-yl)phenyl](pyridin-3-yl)methyl})amine
• IUPAC Traditional name: ethyl[(4-isopropylphenyl)(pyridin-3-yl)methyl]amine
• Synonyms: ethyl({[4-(propan-2-yl)phenyl](pyridin-3-yl)methyl})amine

Database IDs

• MDL Number: MFCD12589261
• PubChem SID: 164327963
• PubChem CID: 43625394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74700165
• LogD (pH = 7.4): 2.3240664
• Log P: 3.6999795
• Molar Refractivity: 80.3713 cm^3
• Polarizability: 31.58861 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.317

Product Information

• Purity: 95%