4-amino-2-(methylamino)butanal

C5H12N2O — CID 130322809

IUPAC4-amino-2-(methylamino)butanal
SMILESCNC(C=O)CCN
InChIInChI=1S/C5H12N2O/c1-7-5(4-8)2-3-6/h4-5,7H,2-3,6H2,1H3
InChIKeyNANZDGDWWRUXNJ-UHFFFAOYSA-N
MW116.16 g/mol
LogP-0.88
Rot. Bonds4

About 4-amino-2-(methylamino)butanal

4-amino-2-(methylamino)butanal (PubChem CID 130322809) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 4-amino-2-(methylamino)butanal.

Molecular Properties

Compound Name4-amino-2-(methylamino)butanal
PubChem CID130322809
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name4-amino-2-(methylamino)butanal
SMILESCNC(C=O)CCN
InChIInChI=1S/C5H12N2O/c1-7-5(4-8)2-3-6/h4-5,7H,2-3,6H2,1H3
InChIKeyNANZDGDWWRUXNJ-UHFFFAOYSA-N
XLogP-0.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.88
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-amino-2-(methylamino)butanal?
The IUPAC name of 4-amino-2-(methylamino)butanal (CID 130322809) is 4-amino-2-(methylamino)butanal.
What is the SMILES notation for 4-amino-2-(methylamino)butanal?
The canonical SMILES for 4-amino-2-(methylamino)butanal is CNC(C=O)CCN.
What is the InChIKey of 4-amino-2-(methylamino)butanal?
The InChIKey is NANZDGDWWRUXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-7-5(4-8)2-3-6/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-amino-2-(methylamino)butanal?
4-amino-2-(methylamino)butanal has a molecular weight of 116.16 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(methylamino)butanal is sourced from PubChem (CID 130322809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).