4,6-diaminohexanal

C6H14N2O — CID 19002458

IUPAC4,6-diaminohexanal
SMILESNCCC(N)CCC=O
InChIInChI=1S/C6H14N2O/c7-4-3-6(8)2-1-5-9/h5-6H,1-4,7-8H2
InChIKeyQERJMAWGFJYOOM-UHFFFAOYSA-N
MW130.19 g/mol
LogP-0.36
Rot. Bonds5

About 4,6-diaminohexanal

4,6-diaminohexanal (PubChem CID 19002458) has the molecular formula C6H14N2O and a molecular weight of 130.19 g/mol. Its IUPAC name is 4,6-diaminohexanal.

Molecular Properties

Compound Name4,6-diaminohexanal
PubChem CID19002458
Molecular FormulaC6H14N2O
Molecular Weight130.19 g/mol
Exact Mass130.11
IUPAC Name4,6-diaminohexanal
SMILESNCCC(N)CCC=O
InChIInChI=1S/C6H14N2O/c7-4-3-6(8)2-1-5-9/h5-6H,1-4,7-8H2
InChIKeyQERJMAWGFJYOOM-UHFFFAOYSA-N
XLogP-0.36
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 5-0.36
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 4,6-diaminohexanal?
The IUPAC name of 4,6-diaminohexanal (CID 19002458) is 4,6-diaminohexanal.
What is the SMILES notation for 4,6-diaminohexanal?
The canonical SMILES for 4,6-diaminohexanal is NCCC(N)CCC=O.
What is the InChIKey of 4,6-diaminohexanal?
The InChIKey is QERJMAWGFJYOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O/c7-4-3-6(8)2-1-5-9/h5-6H,1-4,7-8H2.
What are the key properties of 4,6-diaminohexanal?
4,6-diaminohexanal has a molecular weight of 130.19 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diaminohexanal is sourced from PubChem (CID 19002458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).