4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid

C15H21NO3 — CID 64740775

IUPAC4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid
SMILESCC1CCC(Oc2cc(C(=O)O)ccc2N)CC1C
InChIInChI=1S/C15H21NO3/c1-9-3-5-12(7-10(9)2)19-14-8-11(15(17)18)4-6-13(14)16/h4,6,8-10,12H,3,5,7,16H2,1-2H3,(H,17,18)
InChIKeyYKSQFBLDVZIAFG-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.17
Rot. Bonds3

About 4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid

4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid (PubChem CID 64740775) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid.

Molecular Properties

Compound Name4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid
PubChem CID64740775
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid
SMILESCC1CCC(Oc2cc(C(=O)O)ccc2N)CC1C
InChIInChI=1S/C15H21NO3/c1-9-3-5-12(7-10(9)2)19-14-8-11(15(17)18)4-6-13(14)16/h4,6,8-10,12H,3,5,7,16H2,1-2H3,(H,17,18)
InChIKeyYKSQFBLDVZIAFG-UHFFFAOYSA-N
XLogP3.17
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64746307
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 113419910
2-amino-6-(3,4-dimethylcyclohexyl)oxy-3-fluorobenzoic acid
CID 83214917
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909
2-[2-(3,4-dimethylcyclohexyl)oxyphenyl]acetic acid
CID 80742277
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
methyl 2-amino-6-(3,4-dimethylcyclohexyl)oxybenzoate
CID 107341742
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline
CID 64745503
4-(bromomethyl)-3-cyclopropyloxybenzoic acid
CID 122501354
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid?
The IUPAC name of 4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid (CID 64740775) is 4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid.
What is the SMILES notation for 4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid?
The canonical SMILES for 4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid is CC1CCC(Oc2cc(C(=O)O)ccc2N)CC1C.
What is the InChIKey of 4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid?
The InChIKey is YKSQFBLDVZIAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-3-5-12(7-10(9)2)19-14-8-11(15(17)18)4-6-13(14)16/h4,6,8-10,12H,3,5,7,16H2,1-2H3,(H,17,18).
What are the key properties of 4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid?
4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid is sourced from PubChem (CID 64740775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).