4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid

C17H25NO2 — CID 65054628

IUPAC4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(C)NC2CCC(C(=O)O)CC2)cc1C
InChIInChI=1S/C17H25NO2/c1-11-4-5-15(10-12(11)2)13(3)18-16-8-6-14(7-9-16)17(19)20/h4-5,10,13-14,16,18H,6-9H2,1-3H3,(H,19,20)
InChIKeyPLCPDWJWCYORHM-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.60
Rot. Bonds4

About 4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid

4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 65054628) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID65054628
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(C)NC2CCC(C(=O)O)CC2)cc1C
InChIInChI=1S/C17H25NO2/c1-11-4-5-15(10-12(11)2)13(3)18-16-8-6-14(7-9-16)17(19)20/h4-5,10,13-14,16,18H,6-9H2,1-3H3,(H,19,20)
InChIKeyPLCPDWJWCYORHM-UHFFFAOYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672658
4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122031139
N-cyclopropyl-2-[1-(3,4-dimethylphenyl)ethylamino]acetamide
CID 43568283
4-[1-(3-ethoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122030841
tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239352
N-[1-(3,4-dimethylphenyl)ethyl]-1-methylpyrrolidin-3-amine
CID 54949868
4-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxamide
CID 43791667
N-[1-(3,4-dimethylphenyl)ethyl]-1-propylpiperidin-4-amine
CID 43206708
2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119180730
4-[1-(2-bromophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054573
1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82214306
1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122005611

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid (CID 65054628) is 4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid is Cc1ccc(C(C)NC2CCC(C(=O)O)CC2)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PLCPDWJWCYORHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11-4-5-15(10-12(11)2)13(3)18-16-8-6-14(7-9-16)17(19)20/h4-5,10,13-14,16,18H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid?
4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65054628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).