5-methyl-2-(3-methylbutylamino)benzoic acid

C13H19NO2 — CID 18802499

IUPAC5-methyl-2-(3-methylbutylamino)benzoic acid
SMILESCc1ccc(NCCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H19NO2/c1-9(2)6-7-14-12-5-4-10(3)8-11(12)13(15)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyBZENSTCQFLFSNL-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.15
Rot. Bonds5

About 5-methyl-2-(3-methylbutylamino)benzoic acid

5-methyl-2-(3-methylbutylamino)benzoic acid (PubChem CID 18802499) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-methyl-2-(3-methylbutylamino)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(3-methylbutylamino)benzoic acid
PubChem CID18802499
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name5-methyl-2-(3-methylbutylamino)benzoic acid
SMILESCc1ccc(NCCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H19NO2/c1-9(2)6-7-14-12-5-4-10(3)8-11(12)13(15)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyBZENSTCQFLFSNL-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-methyl-2-(3-methylbutylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
2-(butylamino)-5-methylbenzoic acid
CID 18802498
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid
CID 45319790
2-fluoro-4-methyl-N-(3-methylbutyl)aniline
CID 28877553
4-methyl-2-(7-methyloctylamino)benzoic acid
CID 107815537
2-[3-(ethylamino)propylamino]-5-methylbenzoic acid
CID 55082979
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-methylbenzoic acid
CID 62516224
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277
2-[(2-amino-2-oxoethyl)amino]-5-methylbenzoic acid
CID 18802501

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylbutylamino)benzoic acid?
The IUPAC name of 5-methyl-2-(3-methylbutylamino)benzoic acid (CID 18802499) is 5-methyl-2-(3-methylbutylamino)benzoic acid.
What is the SMILES notation for 5-methyl-2-(3-methylbutylamino)benzoic acid?
The canonical SMILES for 5-methyl-2-(3-methylbutylamino)benzoic acid is Cc1ccc(NCCC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(3-methylbutylamino)benzoic acid?
The InChIKey is BZENSTCQFLFSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)6-7-14-12-5-4-10(3)8-11(12)13(15)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 5-methyl-2-(3-methylbutylamino)benzoic acid?
5-methyl-2-(3-methylbutylamino)benzoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylbutylamino)benzoic acid is sourced from PubChem (CID 18802499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).