3-methyl-4-[methyl(propyl)amino]benzoic acid

C12H17NO2 — CID 62120072

IUPAC3-methyl-4-[methyl(propyl)amino]benzoic acid
SMILESCCCN(C)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H17NO2/c1-4-7-13(3)11-6-5-10(12(14)15)8-9(11)2/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyAQTJOFMROALSFM-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.54
Rot. Bonds4

About 3-methyl-4-[methyl(propyl)amino]benzoic acid

3-methyl-4-[methyl(propyl)amino]benzoic acid (PubChem CID 62120072) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-methyl-4-[methyl(propyl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[methyl(propyl)amino]benzoic acid
PubChem CID62120072
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-methyl-4-[methyl(propyl)amino]benzoic acid
SMILESCCCN(C)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H17NO2/c1-4-7-13(3)11-6-5-10(12(14)15)8-9(11)2/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyAQTJOFMROALSFM-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
CID 60930072
4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006
4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid
CID 79379105
3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid
CID 63983852
4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 63212681
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 62120440
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-methylbenzoic acid
CID 105415380
3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413
1-[4-[ethyl(methyl)amino]-3-methylphenyl]ethanone
CID 20641435
4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid
CID 66880547
4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
CID 114485386
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
CID 62121477

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl(propyl)amino]benzoic acid?
The IUPAC name of 3-methyl-4-[methyl(propyl)amino]benzoic acid (CID 62120072) is 3-methyl-4-[methyl(propyl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[methyl(propyl)amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[methyl(propyl)amino]benzoic acid is CCCN(C)c1ccc(C(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-[methyl(propyl)amino]benzoic acid?
The InChIKey is AQTJOFMROALSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-7-13(3)11-6-5-10(12(14)15)8-9(11)2/h5-6,8H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-4-[methyl(propyl)amino]benzoic acid?
3-methyl-4-[methyl(propyl)amino]benzoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl(propyl)amino]benzoic acid is sourced from PubChem (CID 62120072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).