4-(N,3-dimethylanilino)oxane-4-carboxylic acid

C14H19NO3 — CID 114992618

IUPAC4-(N,3-dimethylanilino)oxane-4-carboxylic acid
SMILESCc1cccc(N(C)C2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C14H19NO3/c1-11-4-3-5-12(10-11)15(2)14(13(16)17)6-8-18-9-7-14/h3-5,10H,6-9H2,1-2H3,(H,16,17)
InChIKeyJXXNNIBPMZQDHC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.07
Rot. Bonds3

About 4-(N,3-dimethylanilino)oxane-4-carboxylic acid

4-(N,3-dimethylanilino)oxane-4-carboxylic acid (PubChem CID 114992618) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(N,3-dimethylanilino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(N,3-dimethylanilino)oxane-4-carboxylic acid
PubChem CID114992618
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-(N,3-dimethylanilino)oxane-4-carboxylic acid
SMILESCc1cccc(N(C)C2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C14H19NO3/c1-11-4-3-5-12(10-11)15(2)14(13(16)17)6-8-18-9-7-14/h3-5,10H,6-9H2,1-2H3,(H,16,17)
InChIKeyJXXNNIBPMZQDHC-UHFFFAOYSA-N
XLogP2.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N,4-dimethylanilino)oxane-4-carboxylic acid
CID 114992619
1-(N-methylanilino)cyclopentane-1-carboxylic acid
CID 114988662
1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 55055217
4-(dimethylamino)oxepane-4-carboxylic acid
CID 65081196
(4-methoxyoxan-4-yl)-(3-methylphenyl)methanone
CID 116748760
4-[(N-ethyl-3-methylanilino)methyl]oxane-4-carbaldehyde
CID 55066183
3-(aminomethyl)-N-methyl-N-(3-methylphenyl)oxetane-3-carboxamide
CID 115185610
1-[(3-hydroxyphenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 107737508
4-(2,5-dimethylphenyl)oxane-4-carboxylic acid
CID 82620301
3-[3-methyl-N-(2-morpholin-4-ylethyl)anilino]propanoic acid
CID 82320048
4-(aminomethyl)-N-methyl-N-phenyloxane-4-carboxamide;hydrochloride
CID 120916942
2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol
CID 146138679

Frequently Asked Questions

What is the IUPAC name of 4-(N,3-dimethylanilino)oxane-4-carboxylic acid?
The IUPAC name of 4-(N,3-dimethylanilino)oxane-4-carboxylic acid (CID 114992618) is 4-(N,3-dimethylanilino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(N,3-dimethylanilino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(N,3-dimethylanilino)oxane-4-carboxylic acid is Cc1cccc(N(C)C2(C(=O)O)CCOCC2)c1.
What is the InChIKey of 4-(N,3-dimethylanilino)oxane-4-carboxylic acid?
The InChIKey is JXXNNIBPMZQDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-4-3-5-12(10-11)15(2)14(13(16)17)6-8-18-9-7-14/h3-5,10H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 4-(N,3-dimethylanilino)oxane-4-carboxylic acid?
4-(N,3-dimethylanilino)oxane-4-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N,3-dimethylanilino)oxane-4-carboxylic acid is sourced from PubChem (CID 114992618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).