[4-(morpholin-4-ylmethyl)phenyl]methanamine

• ChemBase ID: 50903
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2ccc(cc2)CN)CCOCC1
• Canonical SMILES: NCc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C12H18N2O/c13-9-11-1-3-12(4-2-11)10-14-5-7-15-8-6-14/h1-4H,5-10,13H2
• InChIKey: OTMQHFNPBREFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(morpholin-4-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [4-(morpholin-4-ylmethyl)phenyl]methanamine
• Synonyms: 4-(morpholinomethyl)benzylamine; 4-Morpholin-4-ylmethylbenzylamine; 1-[4-(morpholin-4-ylmethyl)phenyl]methanamine; 4-Morpholin-4-ylmethyl-benzylamine; 4-(Morpholin-4-ylmethyl)benzylamine 97%

Database IDs

• CAS Number: 91271-84-0
• MDL Number: MFCD05664410
• PubChem SID: 162055666
• PubChem CID: 2795501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.678553
• LogD (pH = 7.4): -1.3723954
• Log P: 0.82191056
• Molar Refractivity: 62.1486 cm^3
• Polarizability: 24.400959 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C; 54-55.5°C
• Hydrophobicity(logP): 0.841

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%