2,4-diaminopentanal

C5H12N2O — CID 54463377

IUPAC2,4-diaminopentanal
SMILESCC(N)CC(N)C=O
InChIInChI=1S/C5H12N2O/c1-4(6)2-5(7)3-8/h3-5H,2,6-7H2,1H3
InChIKeyMJQQPCMTJVTFKR-UHFFFAOYSA-N
MW116.16 g/mol
LogP-0.75
Rot. Bonds3

About 2,4-diaminopentanal

2,4-diaminopentanal (PubChem CID 54463377) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 2,4-diaminopentanal.

Molecular Properties

Compound Name2,4-diaminopentanal
PubChem CID54463377
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name2,4-diaminopentanal
SMILESCC(N)CC(N)C=O
InChIInChI=1S/C5H12N2O/c1-4(6)2-5(7)3-8/h3-5H,2,6-7H2,1H3
InChIKeyMJQQPCMTJVTFKR-UHFFFAOYSA-N
XLogP-0.75
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diaminopentanal?
The IUPAC name of 2,4-diaminopentanal (CID 54463377) is 2,4-diaminopentanal.
What is the SMILES notation for 2,4-diaminopentanal?
The canonical SMILES for 2,4-diaminopentanal is CC(N)CC(N)C=O.
What is the InChIKey of 2,4-diaminopentanal?
The InChIKey is MJQQPCMTJVTFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-4(6)2-5(7)3-8/h3-5H,2,6-7H2,1H3.
What are the key properties of 2,4-diaminopentanal?
2,4-diaminopentanal has a molecular weight of 116.16 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diaminopentanal is sourced from PubChem (CID 54463377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).