(4-propoxyphenyl)methanamine

• ChemBase ID: 35942
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(ccc(cc1)CN)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)CN
• InChI: InChI=1S/C10H15NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6H,2,7-8,11H2,1H3
• InChIKey: RBILQKHLZVEMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-propoxyphenyl)methanamine
• IUPAC Traditional name: (4-propoxyphenyl)methanamine
• Synonyms: (4-propoxyphenyl)methanamine; (4-Propoxybenzyl)amine

Database IDs

• CAS Number: 21244-33-7
• MDL Number: MFCD03411010
• PubChem SID: 160999249
• PubChem CID: 7016228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.167578
• LogD (pH = 7.4): -0.23121622
• Log P: 1.8206733
• Molar Refractivity: 50.2672 cm^3
• Polarizability: 19.912706 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.071

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%