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

C15H21NO3 — CID 113419910

IUPAC2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid
SMILESCC1CCC(Oc2ccc(C(=O)O)c(N)c2)CC1C
InChIInChI=1S/C15H21NO3/c1-9-3-4-11(7-10(9)2)19-12-5-6-13(15(17)18)14(16)8-12/h5-6,8-11H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyXTCRPWHHVJNQKL-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.17
Rot. Bonds3

About 2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid

2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid (PubChem CID 113419910) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid
PubChem CID113419910
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid
SMILESCC1CCC(Oc2ccc(C(=O)O)c(N)c2)CC1C
InChIInChI=1S/C15H21NO3/c1-9-3-4-11(7-10(9)2)19-12-5-6-13(15(17)18)14(16)8-12/h5-6,8-11H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyXTCRPWHHVJNQKL-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
5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline
CID 106752069
4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64740775
1-[2-amino-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone
CID 104529359
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909
1-[2-amino-4-(3-methoxycyclohexyl)oxyphenyl]ethanone
CID 104529355
2-amino-5-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341710
4-amino-2-(3,4-dimethylcyclohexyl)oxy-N-methylbenzamide
CID 64746879
4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid
CID 66437133
2-methyl-4-(3-methylcyclohexyl)oxybenzoic acid
CID 81281730
4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid
CID 64746105
4-(3,4-dimethylcyclohexyl)oxy-2-fluoro-1-methylbenzene
CID 107171488

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid?
The IUPAC name of 2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid (CID 113419910) is 2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid.
What is the SMILES notation for 2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid?
The canonical SMILES for 2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid is CC1CCC(Oc2ccc(C(=O)O)c(N)c2)CC1C.
What is the InChIKey of 2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid?
The InChIKey is XTCRPWHHVJNQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-3-4-11(7-10(9)2)19-12-5-6-13(15(17)18)14(16)8-12/h5-6,8-11H,3-4,7,16H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid?
2-amino-4-(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 2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid is sourced from PubChem (CID 113419910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).