4-methyl-3-(2-methylpropylamino)benzoic acid

C12H17NO2 — CID 43727455

IUPAC4-methyl-3-(2-methylpropylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NCC(C)C
InChIInChI=1S/C12H17NO2/c1-8(2)7-13-11-6-10(12(14)15)5-4-9(11)3/h4-6,8,13H,7H2,1-3H3,(H,14,15)
InChIKeyNWFNQKCMDOCLKA-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.76
Rot. Bonds4

About 4-methyl-3-(2-methylpropylamino)benzoic acid

4-methyl-3-(2-methylpropylamino)benzoic acid (PubChem CID 43727455) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpropylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-methylpropylamino)benzoic acid
PubChem CID43727455
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-methyl-3-(2-methylpropylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NCC(C)C
InChIInChI=1S/C12H17NO2/c1-8(2)7-13-11-6-10(12(14)15)5-4-9(11)3/h4-6,8,13H,7H2,1-3H3,(H,14,15)
InChIKeyNWFNQKCMDOCLKA-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686899
3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid
CID 107445147
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide
CID 168637118
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid
CID 99977977
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-chloro-3-(2-hydroxypropylamino)benzoic acid
CID 82539769
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpropylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(2-methylpropylamino)benzoic acid (CID 43727455) is 4-methyl-3-(2-methylpropylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2-methylpropylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(2-methylpropylamino)benzoic acid is Cc1ccc(C(=O)O)cc1NCC(C)C.
What is the InChIKey of 4-methyl-3-(2-methylpropylamino)benzoic acid?
The InChIKey is NWFNQKCMDOCLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(2)7-13-11-6-10(12(14)15)5-4-9(11)3/h4-6,8,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 4-methyl-3-(2-methylpropylamino)benzoic acid?
4-methyl-3-(2-methylpropylamino)benzoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpropylamino)benzoic acid is sourced from PubChem (CID 43727455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).