3-[4-(propan-2-yl)phenyl]propan-1-amine

• ChemBase ID: 144004
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: CC(C)c1ccc(cc1)CCCN
• Canonical SMILES: NCCCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C12H19N/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-8,10H,3-4,9,13H2,1-2H3
• InChIKey: RNWADJRXWKNYLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]propan-1-amine
• IUPAC Traditional name: 3-(4-isopropylphenyl)propan-1-amine
• Synonyms: 3-(4-Isopropylphenyl)propan-1-amine; 3-[4-(propan-2-yl)phenyl]propan-1-amine; 3-(4-isopropylphenyl)propan-1-amine

Database IDs

• CAS Number: 165736-01-6
• MDL Number: MFCD07374082
• PubChem SID: 162238221
• PubChem CID: 17608819

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.0572638
• LogD (pH = 7.4): 0.5797209
• Log P: 3.0772533
• Molar Refractivity: 58.0782 cm^3
• Polarizability: 22.822065 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.239

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C12H19N

DETAILS

Sigma Aldrich - CBR00007

Other Notes
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Legal Information
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