1-[4-(propan-2-yl)phenyl]propan-1-amine

• ChemBase ID: 26219
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: c1(ccc(cc1)C(C)C)C(N)CC
• Canonical SMILES: CCC(c1ccc(cc1)C(C)C)N
• InChI: InChI=1S/C12H19N/c1-4-12(13)11-7-5-10(6-8-11)9(2)3/h5-9,12H,4,13H2,1-3H3
• InChIKey: BJLZRVDZPRNPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)phenyl]propan-1-amine
• IUPAC Traditional name: 1-(4-isopropylphenyl)propan-1-amine
• Synonyms: 1-(4-Isopropylphenyl)propan-1-amine; 1-[4-(propan-2-yl)phenyl]propan-1-amine

Database IDs

• MDL Number: MFCD03419830
• PubChem SID: 160989526
• PubChem CID: 17024856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.27284774
• LogD (pH = 7.4): 0.9720824
• Log P: 3.2831209
• Molar Refractivity: 57.665 cm^3
• Polarizability: 22.900124 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.359

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%