3-amino-4-(diethylamino)butanoic acid

C8H18N2O2 — CID 105435858

IUPAC3-amino-4-(diethylamino)butanoic acid
SMILESCCN(CC)CC(N)CC(=O)O
InChIInChI=1S/C8H18N2O2/c1-3-10(4-2)6-7(9)5-8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)
InChIKeyQTQCHMBVYWPXTN-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.13
Rot. Bonds6

About 3-amino-4-(diethylamino)butanoic acid

3-amino-4-(diethylamino)butanoic acid (PubChem CID 105435858) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-amino-4-(diethylamino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(diethylamino)butanoic acid
PubChem CID105435858
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name3-amino-4-(diethylamino)butanoic acid
SMILESCCN(CC)CC(N)CC(=O)O
InChIInChI=1S/C8H18N2O2/c1-3-10(4-2)6-7(9)5-8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)
InChIKeyQTQCHMBVYWPXTN-UHFFFAOYSA-N
XLogP0.13
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Emeriamine
CID 121830
3-Acetylaminocarnitine
CID 127169
3-Amino-4-(trimethylazaniumyl)butanoate
CID 5071774
(2-Amino-4-methoxy-4-oxobutyl)-trimethylazanium
CID 13393122
1,4-Dimethyl-2-piperazineacetic acid
CID 3146197
2-Piperazine acetic acid
CID 17825431
3-(Propanoylamino)-4-(trimethylazaniumyl)butanoate
CID 13393106
3-(Butanoylamino)-4-(trimethylazaniumyl)butanoate
CID 13393110
(2-Amino-4-ethoxy-4-oxobutyl)-trimethylazanium
CID 13393124
3-(Methylamino)-4-(trimethylazaniumyl)butanoate
CID 44282670
[(2R)-2-amino-3-carboxypropyl]trimethylazanium
CID 121831
(2-Amino-3-carboxypropyl)-trimethylazanium
CID 5071775

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(diethylamino)butanoic acid?
The IUPAC name of 3-amino-4-(diethylamino)butanoic acid (CID 105435858) is 3-amino-4-(diethylamino)butanoic acid.
What is the SMILES notation for 3-amino-4-(diethylamino)butanoic acid?
The canonical SMILES for 3-amino-4-(diethylamino)butanoic acid is CCN(CC)CC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(diethylamino)butanoic acid?
The InChIKey is QTQCHMBVYWPXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-3-10(4-2)6-7(9)5-8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12).
What are the key properties of 3-amino-4-(diethylamino)butanoic acid?
3-amino-4-(diethylamino)butanoic acid has a molecular weight of 174.24 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(diethylamino)butanoic acid is sourced from PubChem (CID 105435858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).