[4-(propan-2-yloxy)phenyl]methanamine

• ChemBase ID: 12205
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C(N)c1ccc(cc1)OC(C)C
• Canonical SMILES: NCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C10H15NO/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8H,7,11H2,1-2H3
• InChIKey: BHCAOBYOKNTDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yloxy)phenyl]methanamine
• IUPAC Traditional name: (4-isopropoxyphenyl)methanamine
• Synonyms: 1-(4-Isopropoxyphenyl)methanamine; 4-[(Prop-2-yl)oxy]benzylamine; (4-Isopropoxyphenyl)methylamine; 4-Isopropoxybenzylamine

Database IDs

• CAS Number: 387350-82-5; 21244-34-8
• MDL Number: MFCD04037892
• PubChem SID: 160975512
• PubChem CID: 2760936

CALCULATED PROPERTIES

• Molar Refractivity: 50.162 cm^3
• Polarizability: 19.912554 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2734208
• LogD (pH = 7.4): -0.33621806
• Log P: 1.714726

PROPERTIES

Physical Property

• Boiling Point: 74°C/0.22mm; 74°C/0.3mm
• Hydrophobicity(logP): 1.851

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 95%