3-(propan-2-ylamino)propanal

C6H13NO — CID 18976948

IUPAC3-(propan-2-ylamino)propanal
SMILESCC(C)NCCC=O
InChIInChI=1S/C6H13NO/c1-6(2)7-4-3-5-8/h5-7H,3-4H2,1-2H3
InChIKeyZKKKSDCQNFXVTB-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.57
Rot. Bonds4

About 3-(propan-2-ylamino)propanal

3-(propan-2-ylamino)propanal (PubChem CID 18976948) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 3-(propan-2-ylamino)propanal.

Molecular Properties

Compound Name3-(propan-2-ylamino)propanal
PubChem CID18976948
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name3-(propan-2-ylamino)propanal
SMILESCC(C)NCCC=O
InChIInChI=1S/C6H13NO/c1-6(2)7-4-3-5-8/h5-7H,3-4H2,1-2H3
InChIKeyZKKKSDCQNFXVTB-UHFFFAOYSA-N
XLogP0.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-Acetamidobutanal
CID 21393674
Propanal, 3-(ethylamino)-2,2-dimethyl-
CID 11586309
2-(Methylamino)propanal
CID 20499147
3-(Methylamino)propanal
CID 21254778
2-(Methylamino)butanal
CID 22954661
2-(Propylamino)propanal
CID 23405034
Bis-oxopropylamine
CID 54044358
3-(Propan-2-ylamino)propan-1,2-dion
CID 90871264
3-Fluoro-3-(methylamino)propanal
CID 152844685
2-Fluoro-3-(propylamino)butanal
CID 164054090
3-(Tert-butylamino)-2,2-dimethylpropanal
CID 298051
2-Methyl-2-(propan-2-ylamino)propanal
CID 11094648

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)propanal?
The IUPAC name of 3-(propan-2-ylamino)propanal (CID 18976948) is 3-(propan-2-ylamino)propanal.
What is the SMILES notation for 3-(propan-2-ylamino)propanal?
The canonical SMILES for 3-(propan-2-ylamino)propanal is CC(C)NCCC=O.
What is the InChIKey of 3-(propan-2-ylamino)propanal?
The InChIKey is ZKKKSDCQNFXVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-6(2)7-4-3-5-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(propan-2-ylamino)propanal?
3-(propan-2-ylamino)propanal has a molecular weight of 115.18 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)propanal is sourced from PubChem (CID 18976948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).