3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid

C14H19NO4 — CID 166705821

IUPAC3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid
SMILESCC1CC(Nc2cccc(C(=O)O)c2)CC(OO)C1
InChIInChI=1S/C14H19NO4/c1-9-5-12(8-13(6-9)19-18)15-11-4-2-3-10(7-11)14(16)17/h2-4,7,9,12-13,15,18H,5-6,8H2,1H3,(H,16,17)
InChIKeyMFVMNUOFVHYXGM-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.84
Rot. Bonds4

About 3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid

3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid (PubChem CID 166705821) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid
PubChem CID166705821
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid
SMILESCC1CC(Nc2cccc(C(=O)O)c2)CC(OO)C1
InChIInChI=1S/C14H19NO4/c1-9-5-12(8-13(6-9)19-18)15-11-4-2-3-10(7-11)14(16)17/h2-4,7,9,12-13,15,18H,5-6,8H2,1H3,(H,16,17)
InChIKeyMFVMNUOFVHYXGM-UHFFFAOYSA-N
XLogP2.84
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methylcyclobutyl)amino]-N-propan-2-ylbenzamide
CID 104860210
3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid
CID 43635181
3-(thian-4-ylamino)benzoic acid
CID 43511387
3-[(3-methylcyclobutyl)carbamoyl]benzoic acid
CID 115910449
3-[(3,5-dimethylcyclohexyl)amino]-N-propylbenzamide
CID 64752912
3-[(1-phenylpiperidin-4-yl)amino]benzoic acid
CID 164589789
3-(azepan-4-ylamino)benzoic acid
CID 103980877
3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 126757719
3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 102823152
N-cyclopropyl-3-(cyclopropylamino)benzamide
CID 103438850
2-chloro-5-[(3-methylcyclobutyl)amino]benzoic acid
CID 103561486
N,N-dimethyl-3-[(4-methylcyclohexyl)amino]benzamide
CID 43725406

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid?
The IUPAC name of 3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid (CID 166705821) is 3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid is CC1CC(Nc2cccc(C(=O)O)c2)CC(OO)C1.
What is the InChIKey of 3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid?
The InChIKey is MFVMNUOFVHYXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-5-12(8-13(6-9)19-18)15-11-4-2-3-10(7-11)14(16)17/h2-4,7,9,12-13,15,18H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid?
3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroperoxy-5-methylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 166705821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).