3-amino-N,N-diethylpropan-1-amine oxide

C7H18N2O — CID 59660217

IUPAC3-amino-N,N-diethylpropan-1-amine oxide
SMILESCC[N+]([O-])(CC)CCCN
InChIInChI=1S/C7H18N2O/c1-3-9(10,4-2)7-5-6-8/h3-8H2,1-2H3
InChIKeyCWXRNHLJOUEENY-UHFFFAOYSA-N
MW146.23 g/mol
LogP0.69
Rot. Bonds5

About 3-amino-N,N-diethylpropan-1-amine oxide

3-amino-N,N-diethylpropan-1-amine oxide (PubChem CID 59660217) has the molecular formula C7H18N2O and a molecular weight of 146.23 g/mol. Its IUPAC name is 3-amino-N,N-diethylpropan-1-amine oxide.

Molecular Properties

Compound Name3-amino-N,N-diethylpropan-1-amine oxide
PubChem CID59660217
Molecular FormulaC7H18N2O
Molecular Weight146.23 g/mol
Exact Mass146.14
IUPAC Name3-amino-N,N-diethylpropan-1-amine oxide
SMILESCC[N+]([O-])(CC)CCCN
InChIInChI=1S/C7H18N2O/c1-3-9(10,4-2)7-5-6-8/h3-8H2,1-2H3
InChIKeyCWXRNHLJOUEENY-UHFFFAOYSA-N
XLogP0.69
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-amino-N,N-diethylpropan-1-amine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-diethylpropan-1-amine oxide?
The IUPAC name of 3-amino-N,N-diethylpropan-1-amine oxide (CID 59660217) is 3-amino-N,N-diethylpropan-1-amine oxide.
What is the SMILES notation for 3-amino-N,N-diethylpropan-1-amine oxide?
The canonical SMILES for 3-amino-N,N-diethylpropan-1-amine oxide is CC[N+]([O-])(CC)CCCN.
What is the InChIKey of 3-amino-N,N-diethylpropan-1-amine oxide?
The InChIKey is CWXRNHLJOUEENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O/c1-3-9(10,4-2)7-5-6-8/h3-8H2,1-2H3.
What are the key properties of 3-amino-N,N-diethylpropan-1-amine oxide?
3-amino-N,N-diethylpropan-1-amine oxide has a molecular weight of 146.23 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-diethylpropan-1-amine oxide is sourced from PubChem (CID 59660217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).