3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid

C16H23NO2 — CID 43737246

IUPAC3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid
SMILESCCC1CCC(Nc2cccc(C(=O)O)c2C)CC1
InChIInChI=1S/C16H23NO2/c1-3-12-7-9-13(10-8-12)17-15-6-4-5-14(11(15)2)16(18)19/h4-6,12-13,17H,3,7-10H2,1-2H3,(H,18,19)
InChIKeyBYXMZDNVXRREGR-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.07
Rot. Bonds4

About 3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid

3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid (PubChem CID 43737246) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid
PubChem CID43737246
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid
SMILESCCC1CCC(Nc2cccc(C(=O)O)c2C)CC1
InChIInChI=1S/C16H23NO2/c1-3-12-7-9-13(10-8-12)17-15-6-4-5-14(11(15)2)16(18)19/h4-6,12-13,17H,3,7-10H2,1-2H3,(H,18,19)
InChIKeyBYXMZDNVXRREGR-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

2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid
CID 65086676
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid
CID 43737247
3-[(4-aminocyclohexyl)amino]-2-methylbenzamide
CID 79723896
3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid
CID 81435979
2-methyl-3-[(4-methylcyclohexyl)amino]benzamide
CID 43694058
2-methyl-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043898
N,2-dimethyl-3-[(1-methylpiperidin-4-yl)amino]benzamide
CID 43734523
2-amino-3-[(4-propylcyclohexyl)amino]benzamide
CID 115545356
3-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid
CID 82827360
2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzoic acid
CID 43322139
3-chloro-2-(4-ethylcyclohexyl)oxybenzoic acid
CID 112611895

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid (CID 43737246) is 3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid is CCC1CCC(Nc2cccc(C(=O)O)c2C)CC1.
What is the InChIKey of 3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid?
The InChIKey is BYXMZDNVXRREGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-12-7-9-13(10-8-12)17-15-6-4-5-14(11(15)2)16(18)19/h4-6,12-13,17H,3,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid?
3-[(4-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 3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 43737246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).