2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid

C17H33NO3 — CID 102630885

IUPAC2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)CCOCCNC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C17H33NO3/c1-12(2)8-10-21-11-9-18-15-7-6-14(16(19)20)17(4,5)13(15)3/h12-15,18H,6-11H2,1-5H3,(H,19,20)
InChIKeyLVLYSYCGOZRHNG-UHFFFAOYSA-N
MW299.45 g/mol
LogP3.16
Rot. Bonds8

About 2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid

2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 102630885) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID102630885
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Name2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)CCOCCNC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C17H33NO3/c1-12(2)8-10-21-11-9-18-15-7-6-14(16(19)20)17(4,5)13(15)3/h12-15,18H,6-11H2,1-5H3,(H,19,20)
InChIKeyLVLYSYCGOZRHNG-UHFFFAOYSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 53.16
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

4-[2-(2-hydroxyethoxy)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630855
4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630777
4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630939
2,2,3-trimethyl-4-(2-methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 102627481
4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631085
2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 102627518
4-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630793
4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630911
4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629379
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629465
4-(4-aminopentanoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629437
4-[(3,3-dimethylcyclopentyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631115

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid (CID 102630885) is 2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid is CC(C)CCOCCNC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is LVLYSYCGOZRHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-12(2)8-10-21-11-9-18-15-7-6-14(16(19)20)17(4,5)13(15)3/h12-15,18H,6-11H2,1-5H3,(H,19,20).
What are the key properties of 2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid?
2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 299.45 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102630885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).