2-(butylamino)propanal

C7H15NO — CID 18690826

IUPAC2-(butylamino)propanal
SMILESCCCCNC(C)C=O
InChIInChI=1S/C7H15NO/c1-3-4-5-8-7(2)6-9/h6-8H,3-5H2,1-2H3
InChIKeyBOKKBJQMTQNDCT-UHFFFAOYSA-N
MW129.20 g/mol
LogP0.96
Rot. Bonds5

About 2-(butylamino)propanal

2-(butylamino)propanal (PubChem CID 18690826) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is 2-(butylamino)propanal.

Molecular Properties

Compound Name2-(butylamino)propanal
PubChem CID18690826
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name2-(butylamino)propanal
SMILESCCCCNC(C)C=O
InChIInChI=1S/C7H15NO/c1-3-4-5-8-7(2)6-9/h6-8H,3-5H2,1-2H3
InChIKeyBOKKBJQMTQNDCT-UHFFFAOYSA-N
XLogP0.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.96
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

2-Methylaminopropionaldehyde
CID 20499147
2-(Methylamino)butanal
CID 22954661
2-(Propylamino)propanal
CID 23405034
1-(Propan-2-ylamino)butan-2-one
CID 83635313
3-(Propan-2-ylamino)propan-1,2-dion
CID 90871264
2-(1,1,2,2,3,3,4-Heptafluorobutylamino)propanal
CID 173231442
2-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]acetaldehyde
CID 174900742
2-(Fluoromethylamino)butanal
CID 174927053
2-Methyl-2-(propan-2-ylamino)propanal
CID 11094648
(2S)-2-[[(2S)-2-aminopropyl]amino]propanal
CID 177693287
N-(3-aminopropyl)-aminobutanal
CID 129821266
2-(4-Aminobutylamino)propanal
CID 129821291

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)propanal?
The IUPAC name of 2-(butylamino)propanal (CID 18690826) is 2-(butylamino)propanal.
What is the SMILES notation for 2-(butylamino)propanal?
The canonical SMILES for 2-(butylamino)propanal is CCCCNC(C)C=O.
What is the InChIKey of 2-(butylamino)propanal?
The InChIKey is BOKKBJQMTQNDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO/c1-3-4-5-8-7(2)6-9/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-(butylamino)propanal?
2-(butylamino)propanal has a molecular weight of 129.20 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)propanal is sourced from PubChem (CID 18690826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).