N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide

C8H16N2O2 — CID 175672764

IUPACN-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide
SMILESC=CC(=O)[NH+]([O-])CCCN(C)C
InChIInChI=1S/C8H16N2O2/c1-4-8(11)10(12)7-5-6-9(2)3/h4,10H,1,5-7H2,2-3H3
InChIKeyXLOACOXXDCEXFE-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.97
Rot. Bonds5

About N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide

N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide (PubChem CID 175672764) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide
PubChem CID175672764
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC NameN-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide
SMILESC=CC(=O)[NH+]([O-])CCCN(C)C
InChIInChI=1S/C8H16N2O2/c1-4-8(11)10(12)7-5-6-9(2)3/h4,10H,1,5-7H2,2-3H3
InChIKeyXLOACOXXDCEXFE-UHFFFAOYSA-N
XLogP-0.97
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide?
The IUPAC name of N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide (CID 175672764) is N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide is C=CC(=O)[NH+]([O-])CCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide?
The InChIKey is XLOACOXXDCEXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-4-8(11)10(12)7-5-6-9(2)3/h4,10H,1,5-7H2,2-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide?
N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide has a molecular weight of 172.23 g/mol, XLogP of -0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-1-oxoprop-2-en-1-amine oxide is sourced from PubChem (CID 175672764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).