5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid

C15H23NO2 — CID 63537680

IUPAC5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid
SMILESCc1ccc(N(CC(C)C)C(C)C)c(C(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-10(2)9-16(11(3)4)14-7-6-12(5)8-13(14)15(17)18/h6-8,10-11H,9H2,1-5H3,(H,17,18)
InChIKeyYSBGMUHWHFFKEC-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.56
Rot. Bonds5

About 5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid

5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid (PubChem CID 63537680) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid
PubChem CID63537680
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid
SMILESCc1ccc(N(CC(C)C)C(C)C)c(C(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-10(2)9-16(11(3)4)14-7-6-12(5)8-13(14)15(17)18/h6-8,10-11H,9H2,1-5H3,(H,17,18)
InChIKeyYSBGMUHWHFFKEC-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid
CID 62514314
4-methyl-2-[methyl(2-methylpropyl)amino]benzoic acid
CID 62701484
5-methyl-2-[methyl(3-methylbutan-2-yl)amino]benzoic acid
CID 62514826
2-[ethyl(2-methylpropyl)amino]-4-methylbenzoic acid
CID 55107941
6-methyl-2-[2-methylpropyl(propan-2-yl)amino]pyridine-3-carboxylic acid
CID 62702882
N'-hydroxy-4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 76938828
2-[2-hydroxyethyl(methyl)amino]-5-methylbenzoic acid
CID 62514138
2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid
CID 62703034
2,6-dimethyl-4-[2-methylpropyl(propan-2-yl)amino]pyridine-3-carboxylic acid
CID 81053301
2-[2-methylpropyl(propan-2-yl)amino]quinoline-3-carboxylic acid
CID 63535310
5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid?
The IUPAC name of 5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid (CID 63537680) is 5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid is Cc1ccc(N(CC(C)C)C(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid?
The InChIKey is YSBGMUHWHFFKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10(2)9-16(11(3)4)14-7-6-12(5)8-13(14)15(17)18/h6-8,10-11H,9H2,1-5H3,(H,17,18).
What are the key properties of 5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid?
5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid is sourced from PubChem (CID 63537680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).