4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid

C13H19NO2 — CID 62710762

IUPAC4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid
SMILESCc1ccc(C(=O)O)c(NC(C)C(C)C)c1
InChIInChI=1S/C13H19NO2/c1-8(2)10(4)14-12-7-9(3)5-6-11(12)13(15)16/h5-8,10,14H,1-4H3,(H,15,16)
InChIKeyQSHFSIFNUMDEBO-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.15
Rot. Bonds4

About 4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid

4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid (PubChem CID 62710762) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid
PubChem CID62710762
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid
SMILESCc1ccc(C(=O)O)c(NC(C)C(C)C)c1
InChIInChI=1S/C13H19NO2/c1-8(2)10(4)14-12-7-9(3)5-6-11(12)13(15)16/h5-8,10,14H,1-4H3,(H,15,16)
InChIKeyQSHFSIFNUMDEBO-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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 4-methyl-2-(3-methylbutan-2-ylamino)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

2-(1-cyclopropylethylamino)-4-methylbenzoic acid
CID 62711831
2-[1-(4-bromophenyl)ethylamino]-4-methylbenzoic acid
CID 63513424
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
4-methyl-2-(2-piperidin-1-ylpropylamino)benzoic acid
CID 62710645
2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511697
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
2-(cyclopentylamino)-4-methylbenzoic acid
CID 62710261
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
2-(4-hydroxypentylamino)-4-methylbenzoic acid
CID 106136495
2-(cyclooctylamino)-4-methylbenzoic acid
CID 63512183
2-bromo-4-methyl-N-(3-methylbutan-2-yl)aniline
CID 43099892
4-methyl-2-(7-methyloctylamino)benzoic acid
CID 107815537

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid?
The IUPAC name of 4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid (CID 62710762) is 4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid.
What is the SMILES notation for 4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid?
The canonical SMILES for 4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid is Cc1ccc(C(=O)O)c(NC(C)C(C)C)c1.
What is the InChIKey of 4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid?
The InChIKey is QSHFSIFNUMDEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)10(4)14-12-7-9(3)5-6-11(12)13(15)16/h5-8,10,14H,1-4H3,(H,15,16).
What are the key properties of 4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid?
4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid is sourced from PubChem (CID 62710762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).