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

• ChemBase ID: 18028
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2cc(CN)ccc2)CCOCC1
• Canonical SMILES: NCc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C12H18N2O/c13-9-11-2-1-3-12(8-11)10-14-4-6-15-7-5-14/h1-3,8H,4-7,9-10,13H2
• InChIKey: JCIFAZAIURDZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(morpholin-4-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [3-(morpholin-4-ylmethyl)phenyl]methanamine
• Synonyms: [3-(morpholinomethyl)phenyl]methylamine; 3-Morpholin-4-ylmethyl-benzylamine; [3-(morpholin-4-ylmethyl)phenyl]methanamine

Database IDs

• CAS Number: 91271-83-9
• MDL Number: MFCD06657777
• PubChem SID: 160981335
• PubChem CID: 6484182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5764253
• LogD (pH = 7.4): -1.3294433
• 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

• Hydrophobicity(logP): 0.841

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%