3-(3,5-dimethoxyanilino)butanoic acid

C12H17NO4 — CID 43536666

IUPAC3-(3,5-dimethoxyanilino)butanoic acid
SMILESCOc1cc(NC(C)CC(=O)O)cc(OC)c1
InChIInChI=1S/C12H17NO4/c1-8(4-12(14)15)13-9-5-10(16-2)7-11(6-9)17-3/h5-8,13H,4H2,1-3H3,(H,14,15)
InChIKeyNBOWKDLLULFFPR-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.98
Rot. Bonds6

About 3-(3,5-dimethoxyanilino)butanoic acid

3-(3,5-dimethoxyanilino)butanoic acid (PubChem CID 43536666) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)butanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)butanoic acid
PubChem CID43536666
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-(3,5-dimethoxyanilino)butanoic acid
SMILESCOc1cc(NC(C)CC(=O)O)cc(OC)c1
InChIInChI=1S/C12H17NO4/c1-8(4-12(14)15)13-9-5-10(16-2)7-11(6-9)17-3/h5-8,13H,4H2,1-3H3,(H,14,15)
InChIKeyNBOWKDLLULFFPR-UHFFFAOYSA-N
XLogP1.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate
CID 102204758
(2S)-2-(3,5-dimethoxyanilino)propanoic acid
CID 54357232
3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025200
3-(3,5-dimethoxyanilino)-5-iminopentanoic acid
CID 174685296
3-(3,4-dimethylanilino)butanoic acid
CID 12999033
(3S)-3-(naphthalen-2-ylamino)butanoic acid;hydrochloride
CID 71432857
N-(2,6-dimethylheptan-4-yl)-3,5-dimethoxyaniline
CID 28531809
(2R)-2-(3,5-dimethoxyanilino)-N-phenylpropanamide
CID 40938038
(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
CID 63650220

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyanilino)butanoic acid?
The IUPAC name of 3-(3,5-dimethoxyanilino)butanoic acid (CID 43536666) is 3-(3,5-dimethoxyanilino)butanoic acid.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)butanoic acid?
The canonical SMILES for 3-(3,5-dimethoxyanilino)butanoic acid is COc1cc(NC(C)CC(=O)O)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyanilino)butanoic acid?
The InChIKey is NBOWKDLLULFFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(4-12(14)15)13-9-5-10(16-2)7-11(6-9)17-3/h5-8,13H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-(3,5-dimethoxyanilino)butanoic acid?
3-(3,5-dimethoxyanilino)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyanilino)butanoic acid is sourced from PubChem (CID 43536666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).