[2-(2,5-dimethylphenoxy)propyl](furan-2-ylmethyl)amine

• ChemBase ID: 29143
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: c1(OC(CNCc2occc2)C)c(ccc(c1)C)C
• Canonical SMILES: CC(Oc1cc(C)ccc1C)CNCc1ccco1
• InChI: InChI=1S/C16H21NO2/c1-12-6-7-13(2)16(9-12)19-14(3)10-17-11-15-5-4-8-18-15/h4-9,14,17H,10-11H2,1-3H3
• InChIKey: UWECMXAXWQCTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,5-dimethylphenoxy)propyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [2-(2,5-dimethylphenoxy)propyl](furan-2-ylmethyl)amine
• Synonyms: N-[2-(2,5-Dimethylphenoxy)propyl]-N-(2-furylmethyl)amine

Database IDs

• MDL Number: MFCD10687770
• PubChem SID: 160992450
• PubChem CID: 46736231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1095108
• LogD (pH = 7.4): 2.8405302
• Log P: 3.6793087
• Molar Refractivity: 76.7503 cm^3
• Polarizability: 29.888428 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false