4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid

C13H19NO4 — CID 114100439

IUPAC4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid
SMILESCOCC(CNc1ccc(C(=O)O)cc1C)OC
InChIInChI=1S/C13H19NO4/c1-9-6-10(13(15)16)4-5-12(9)14-7-11(18-3)8-17-2/h4-6,11,14H,7-8H2,1-3H3,(H,15,16)
InChIKeyMFLUQTODYMGDTD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.77
Rot. Bonds7

About 4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid

4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid (PubChem CID 114100439) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid
PubChem CID114100439
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid
SMILESCOCC(CNc1ccc(C(=O)O)cc1C)OC
InChIInChI=1S/C13H19NO4/c1-9-6-10(13(15)16)4-5-12(9)14-7-11(18-3)8-17-2/h4-6,11,14H,7-8H2,1-3H3,(H,15,16)
InChIKeyMFLUQTODYMGDTD-UHFFFAOYSA-N
XLogP1.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
CID 106148767
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide
CID 114100253
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid
CID 81412383
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide
CID 114100257
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid (CID 114100439) is 4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid is COCC(CNc1ccc(C(=O)O)cc1C)OC.
What is the InChIKey of 4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid?
The InChIKey is MFLUQTODYMGDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-6-10(13(15)16)4-5-12(9)14-7-11(18-3)8-17-2/h4-6,11,14H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid?
4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid is sourced from PubChem (CID 114100439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).