N-{2-[3-(aminomethyl)phenoxy]ethyl}-N-methyloxan-4-amine

• ChemBase ID: 269647
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: N(C1CCOCC1)(CCOc1cc(CN)ccc1)C
• Canonical SMILES: NCc1cccc(c1)OCCN(C1CCOCC1)C
• InChI: InChI=1S/C15H24N2O2/c1-17(14-5-8-18-9-6-14)7-10-19-15-4-2-3-13(11-15)12-16/h2-4,11,14H,5-10,12,16H2,1H3
• InChIKey: ZEQBVRQJFANGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(aminomethyl)phenoxy]ethyl}-N-methyloxan-4-amine
• IUPAC Traditional name: N-{2-[3-(aminomethyl)phenoxy]ethyl}-N-methyloxan-4-amine
• Synonyms: N-{2-[3-(aminomethyl)phenoxy]ethyl}-N-methyloxan-4-amine

Database IDs

• MDL Number: MFCD12588466
• PubChem SID: 164325557
• PubChem CID: 43610823

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.413992
• LogD (pH = 7.4): -3.0540178
• Log P: 0.92117363
• Molar Refractivity: 77.4892 cm^3
• Polarizability: 30.595358 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.744

Product Information

• Purity: 95%