3-(3,4-dimethylanilino)butanoic acid

C12H17NO2 — CID 12999033

IUPAC3-(3,4-dimethylanilino)butanoic acid
SMILESCc1ccc(NC(C)CC(=O)O)cc1C
InChIInChI=1S/C12H17NO2/c1-8-4-5-11(6-9(8)2)13-10(3)7-12(14)15/h4-6,10,13H,7H2,1-3H3,(H,14,15)
InChIKeyXZEJBRIIUHSSLP-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.58
Rot. Bonds4

About 3-(3,4-dimethylanilino)butanoic acid

3-(3,4-dimethylanilino)butanoic acid (PubChem CID 12999033) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)butanoic acid
PubChem CID12999033
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-(3,4-dimethylanilino)butanoic acid
SMILESCc1ccc(NC(C)CC(=O)O)cc1C
InChIInChI=1S/C12H17NO2/c1-8-4-5-11(6-9(8)2)13-10(3)7-12(14)15/h4-6,10,13H,7H2,1-3H3,(H,14,15)
InChIKeyXZEJBRIIUHSSLP-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(naphthalen-2-ylamino)butanoic acid;hydrochloride
CID 71432857
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
3-[(6-methyl-3-pyridinyl)amino]butanoic acid
CID 170628757
2-(3,4-dimethylanilino)-4-methylpentanoic acid
CID 82129445
(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride
CID 71432875
1-(3,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890307
methyl 3-(4-bromo-3-methylanilino)butanoate
CID 43536661
methyl 3-(4-ethyl-3-methylanilino)butanoate
CID 113357607
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
CID 66480950
3-(4-fluoro-2-methylanilino)butanoic acid
CID 43536774

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)butanoic acid?
The IUPAC name of 3-(3,4-dimethylanilino)butanoic acid (CID 12999033) is 3-(3,4-dimethylanilino)butanoic acid.
What is the SMILES notation for 3-(3,4-dimethylanilino)butanoic acid?
The canonical SMILES for 3-(3,4-dimethylanilino)butanoic acid is Cc1ccc(NC(C)CC(=O)O)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)butanoic acid?
The InChIKey is XZEJBRIIUHSSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-4-5-11(6-9(8)2)13-10(3)7-12(14)15/h4-6,10,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(3,4-dimethylanilino)butanoic acid?
3-(3,4-dimethylanilino)butanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)butanoic acid is sourced from PubChem (CID 12999033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).