4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid

C8H16N2O3 — CID 121478834

IUPAC4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid
SMILESCNCCN(C=O)CCCC(=O)O
InChIInChI=1S/C8H16N2O3/c1-9-4-6-10(7-11)5-2-3-8(12)13/h7,9H,2-6H2,1H3,(H,12,13)
InChIKeyKCPNNUHFRKLCJU-UHFFFAOYSA-N
MW188.23 g/mol
LogP-0.47
Rot. Bonds8

About 4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid

4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid (PubChem CID 121478834) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid
PubChem CID121478834
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid
SMILESCNCCN(C=O)CCCC(=O)O
InChIInChI=1S/C8H16N2O3/c1-9-4-6-10(7-11)5-2-3-8(12)13/h7,9H,2-6H2,1H3,(H,12,13)
InChIKeyKCPNNUHFRKLCJU-UHFFFAOYSA-N
XLogP-0.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-[2-(methylamino)ethyl]formamide
CID 23084470
2-[3-[butyl(formyl)amino]propylamino]acetic acid
CID 142456634
Butanoic acid, 4-(methylamino)-, sodium salt (1:1)
CID 162082656
5-(methylamino)pentanoic acid
CID 91583432
dilithium;hydride;4-(methylamino)butanoic acid
CID 173352430
6-(methylamino)hexanoic acid
CID 4989372
ethane;5-(methylamino)pentanoic acid
CID 178043439
4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid
CID 168831569
disodium;hydride;4-(methylamino)butanoic acid;sulfane
CID 175037506
4-[methyl(methylamino)amino]butanoic acid
CID 143573118
4-(dimethylamino)butanoic acid;molecular chlorine
CID 174526336
10-[3-(methylamino)propylamino]-10-oxodecanoic acid
CID 87169049

Frequently Asked Questions

What is the IUPAC name of 4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid?
The IUPAC name of 4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid (CID 121478834) is 4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid?
The canonical SMILES for 4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid is CNCCN(C=O)CCCC(=O)O.
What is the InChIKey of 4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid?
The InChIKey is KCPNNUHFRKLCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-9-4-6-10(7-11)5-2-3-8(12)13/h7,9H,2-6H2,1H3,(H,12,13).
What are the key properties of 4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid?
4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid has a molecular weight of 188.23 g/mol, XLogP of -0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl-[2-(methylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 121478834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).