[4-({5-[4-(aminomethyl)phenoxy]pentyl}oxy)phenyl]methanamine

• ChemBase ID: 71032
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: c1(ccc(cc1)CN)OCCCCCOc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)OCCCCCOc1ccc(cc1)CN
• InChI: InChI=1S/C19H26N2O2/c20-14-16-4-8-18(9-5-16)22-12-2-1-3-13-23-19-10-6-17(15-21)7-11-19/h4-11H,1-3,12-15,20-21H2
• InChIKey: WOAXDZXKNMNEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({5-[4-(aminomethyl)phenoxy]pentyl}oxy)phenyl]methanamine
• IUPAC Traditional name: [4-({5-[4-(aminomethyl)phenoxy]pentyl}oxy)phenyl]methanamine
• Synonyms: [4-({5-[4-(Aminomethyl)phenoxy]-pentyl}oxy)phenyl]methanamine; [4-({5-[4-(aminomethyl)phenoxy]pentyl}oxy)phenyl]methanamine

Database IDs

• CAS Number: 224054-40-4
• MDL Number: MFCD18252287
• PubChem SID: 162036738
• PubChem CID: 14954099

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2434497
• LogD (pH = 7.4): -1.3707198
• Log P: 2.733052
• Molar Refractivity: 94.1312 cm^3
• Polarizability: 37.24104 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%