2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid

C21H17NO4 — CID 70125837

IUPAC2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid
SMILESCc1c(Nc2ccccc2C(=O)O)cccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17NO4/c1-13-15(14-9-10-19-20(11-14)26-12-25-19)6-4-8-17(13)22-18-7-3-2-5-16(18)21(23)24/h2-11,22H,12H2,1H3,(H,23,24)
InChIKeyDLFGGSSLRUTROJ-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.83
Rot. Bonds4

About 2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid

2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid (PubChem CID 70125837) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid
PubChem CID70125837
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid
SMILESCc1c(Nc2ccccc2C(=O)O)cccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17NO4/c1-13-15(14-9-10-19-20(11-14)26-12-25-19)6-4-8-17(13)22-18-7-3-2-5-16(18)21(23)24/h2-11,22H,12H2,1H3,(H,23,24)
InChIKeyDLFGGSSLRUTROJ-UHFFFAOYSA-N
XLogP4.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)benzoic acid
CID 643226
2-(1,3-benzodioxol-5-yl)benzoate
CID 7022485
2-[3-(iodomethyl)-2-methylanilino]benzoic acid
CID 129146645
CID 10739949
CID 10739949
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 146177751
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide
CID 59256117
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206330
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid
CID 175259790
(2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid
CID 175374639

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid (CID 70125837) is 2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid is Cc1c(Nc2ccccc2C(=O)O)cccc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid?
The InChIKey is DLFGGSSLRUTROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-13-15(14-9-10-19-20(11-14)26-12-25-19)6-4-8-17(13)22-18-7-3-2-5-16(18)21(23)24/h2-11,22H,12H2,1H3,(H,23,24).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid?
2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid is sourced from PubChem (CID 70125837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).