4-(2-oxopropylamino)butanal

C7H13NO2 — CID 45085699

IUPAC4-(2-oxopropylamino)butanal
SMILESCC(=O)CNCCCC=O
InChIInChI=1S/C7H13NO2/c1-7(10)6-8-4-2-3-5-9/h5,8H,2-4,6H2,1H3
InChIKeyQKHGJSYYKNVKSI-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.14
Rot. Bonds6

About 4-(2-oxopropylamino)butanal

4-(2-oxopropylamino)butanal (PubChem CID 45085699) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 4-(2-oxopropylamino)butanal.

Molecular Properties

Compound Name4-(2-oxopropylamino)butanal
PubChem CID45085699
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name4-(2-oxopropylamino)butanal
SMILESCC(=O)CNCCCC=O
InChIInChI=1S/C7H13NO2/c1-7(10)6-8-4-2-3-5-9/h5,8H,2-4,6H2,1H3
InChIKeyQKHGJSYYKNVKSI-UHFFFAOYSA-N
XLogP0.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Methylammoniobutanal
CID 20653072
4-(Methylamino)butanal
CID 443042
4,4'-Azanediyldibutanal
CID 59036943
3-(Propan-2-ylamino)propan-1,2-dion
CID 90871264
4-(Ethylamino)butanal
CID 15628491
4-(Propylamino)butanal
CID 15628492
2-(Butylamino)acetaldehyde
CID 18690825
4-(2-Oxoethylamino)butanal
CID 22352190
3-(Ethylamino)-2-oxopropanal
CID 54529804
3-(2-Oxopropylamino)propanal
CID 57126849
2-(Methylamino)-3-oxobutanal
CID 57978852
3-(2-Methylpropylamino)-2-oxopropanal
CID 58812198

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopropylamino)butanal?
The IUPAC name of 4-(2-oxopropylamino)butanal (CID 45085699) is 4-(2-oxopropylamino)butanal.
What is the SMILES notation for 4-(2-oxopropylamino)butanal?
The canonical SMILES for 4-(2-oxopropylamino)butanal is CC(=O)CNCCCC=O.
What is the InChIKey of 4-(2-oxopropylamino)butanal?
The InChIKey is QKHGJSYYKNVKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-7(10)6-8-4-2-3-5-9/h5,8H,2-4,6H2,1H3.
What are the key properties of 4-(2-oxopropylamino)butanal?
4-(2-oxopropylamino)butanal has a molecular weight of 143.19 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopropylamino)butanal is sourced from PubChem (CID 45085699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).