3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid

C17H25NO3 — CID 63043519

IUPAC3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C)c(OCCNC2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C17H25NO3/c1-12-6-7-13(2)16(10-12)21-9-8-18-15-5-3-4-14(11-15)17(19)20/h6-7,10,14-15,18H,3-5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyWKBLFBUZRPCMEU-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.92
Rot. Bonds6

About 3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid

3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 63043519) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID63043519
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C)c(OCCNC2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C17H25NO3/c1-12-6-7-13(2)16(10-12)21-9-8-18-15-5-3-4-14(11-15)17(19)20/h6-7,10,14-15,18H,3-5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyWKBLFBUZRPCMEU-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-3-[3-(2,5-dimethylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678903
cis-(1S,3R)-3-[3-(2,5-dimethylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676845
3-[2-(4-methoxyphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63042624
3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63042104
N-[2-(2,5-dimethylphenoxy)ethyl]oxan-4-amine
CID 63099519
N-[4-(2,5-dimethylphenoxy)butyl]cyclopropanamine
CID 62454096
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975
N-[2-(2-fluoro-5-methylphenoxy)ethyl]cyclopentanamine
CID 64854315
2-(cyclopropylamino)-4-(2,5-dimethylphenoxy)butanoic acid
CID 55143193
N-[2-(2-methoxy-4-methylphenoxy)ethyl]cycloheptanamine
CID 62571722
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
N-cyclopentyl-2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]acetamide
CID 78786673

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid (CID 63043519) is 3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid is Cc1ccc(C)c(OCCNC2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WKBLFBUZRPCMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-6-7-13(2)16(10-12)21-9-8-18-15-5-3-4-14(11-15)17(19)20/h6-7,10,14-15,18H,3-5,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid?
3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63043519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).