4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid

C16H23NO2 — CID 81281868

IUPAC4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid
SMILESCCC1CCCCC1Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO2/c1-3-12-6-4-5-7-15(12)17-13-8-9-14(16(18)19)11(2)10-13/h8-10,12,15,17H,3-7H2,1-2H3,(H,18,19)
InChIKeySSHJCGKFXACONV-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.07
Rot. Bonds4

About 4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid

4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid (PubChem CID 81281868) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid
PubChem CID81281868
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid
SMILESCCC1CCCCC1Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO2/c1-3-12-6-4-5-7-15(12)17-13-8-9-14(16(18)19)11(2)10-13/h8-10,12,15,17H,3-7H2,1-2H3,(H,18,19)
InChIKeySSHJCGKFXACONV-UHFFFAOYSA-N
XLogP4.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(2-ethylcyclohexyl)-4-methylaniline
CID 63862474
5-[(2-ethylcyclohexyl)amino]pyridine-2-carboxylic acid
CID 115490737
ethyl 2-amino-5-[(2-ethylcyclohexyl)amino]benzoate
CID 63423479
N-(2-ethylcyclopentyl)-4-methoxy-3-methylaniline
CID 113483426
2-chloro-4-[(2-ethylcyclohexyl)amino]phenol
CID 107678378
N-(2-ethylcyclohexyl)-3,5-dimethylaniline
CID 63863762
2-methyl-4-[(2-phenylcyclopropyl)amino]benzoic acid
CID 81281627
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid
CID 106361835
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
2-methyl-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541219
4-[(1,1-dioxothian-4-yl)amino]-2-methylbenzoic acid
CID 81282018
4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid
CID 114123569

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid (CID 81281868) is 4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid is CCC1CCCCC1Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid?
The InChIKey is SSHJCGKFXACONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-12-6-4-5-7-15(12)17-13-8-9-14(16(18)19)11(2)10-13/h8-10,12,15,17H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid?
4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid has a molecular weight of 261.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 81281868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).