2,2-dimethyl-3-(morpholin-4-yl)propan-1-amine

• ChemBase ID: 24580
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CC(CN)(C)C)CCOCC1
• Canonical SMILES: NCC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C9H20N2O/c1-9(2,7-10)8-11-3-5-12-6-4-11/h3-8,10H2,1-2H3
• InChIKey: CQMVORYYVMMMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(morpholin-4-yl)propan-1-amine
• IUPAC Traditional name: 2,2-dimethyl-3-(morpholin-4-yl)propan-1-amine
• Synonyms: (2,2-dimethyl-3-morpholin-4-ylpropyl)amine; 2,2-Dimethyl-3-morpholin-4-ylpropan-1-amine

Database IDs

• CAS Number: 90796-54-6
• MDL Number: MFCD09971800
• PubChem SID: 160987887
• PubChem CID: 25219383

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2003684
• LogD (pH = 7.4): -2.2889073
• Log P: 0.20632009
• Molar Refractivity: 50.6371 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false