3-(N,3-dimethylanilino)butanoic acid

C12H17NO2 — CID 82112997

IUPAC3-(N,3-dimethylanilino)butanoic acid
SMILESCc1cccc(N(C)C(C)CC(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-9-5-4-6-11(7-9)13(3)10(2)8-12(14)15/h4-7,10H,8H2,1-3H3,(H,14,15)
InChIKeyLHHSQPNSWCRIAD-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.29
Rot. Bonds4

About 3-(N,3-dimethylanilino)butanoic acid

3-(N,3-dimethylanilino)butanoic acid (PubChem CID 82112997) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(N,3-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name3-(N,3-dimethylanilino)butanoic acid
PubChem CID82112997
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-(N,3-dimethylanilino)butanoic acid
SMILESCc1cccc(N(C)C(C)CC(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-9-5-4-6-11(7-9)13(3)10(2)8-12(14)15/h4-7,10H,8H2,1-3H3,(H,14,15)
InChIKeyLHHSQPNSWCRIAD-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-N-methylanilino)butanoic acid
CID 82123920
4-(N-methylanilino)pentan-2-one
CID 64697699
2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid
CID 18692796
5-[[methyl-(3-methylphenyl)carbamoyl]amino]hexanoic acid
CID 82849236
3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid
CID 117042147
2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol
CID 107711796
N-ethyl-N-(3-methylphenyl)-3-phenylbutanamide
CID 21488716
3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
CID 112510494
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836
4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497969
N-ethyl-2,2-dimethyl-N-(3-methylphenyl)-N'-propan-2-ylpropanediamide
CID 108957363
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213

Frequently Asked Questions

What is the IUPAC name of 3-(N,3-dimethylanilino)butanoic acid?
The IUPAC name of 3-(N,3-dimethylanilino)butanoic acid (CID 82112997) is 3-(N,3-dimethylanilino)butanoic acid.
What is the SMILES notation for 3-(N,3-dimethylanilino)butanoic acid?
The canonical SMILES for 3-(N,3-dimethylanilino)butanoic acid is Cc1cccc(N(C)C(C)CC(=O)O)c1.
What is the InChIKey of 3-(N,3-dimethylanilino)butanoic acid?
The InChIKey is LHHSQPNSWCRIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-5-4-6-11(7-9)13(3)10(2)8-12(14)15/h4-7,10H,8H2,1-3H3,(H,14,15).
What are the key properties of 3-(N,3-dimethylanilino)butanoic acid?
3-(N,3-dimethylanilino)butanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N,3-dimethylanilino)butanoic acid is sourced from PubChem (CID 82112997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).