4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C15H30N2O2 — CID 102630939

IUPAC4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NCCCN(C)C)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C15H30N2O2/c1-11-13(16-9-6-10-17(4)5)8-7-12(14(18)19)15(11,2)3/h11-13,16H,6-10H2,1-5H3,(H,18,19)
InChIKeyUAVPYQBOZFZXGN-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.05
Rot. Bonds6

About 4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102630939) has the molecular formula C15H30N2O2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102630939
Molecular FormulaC15H30N2O2
Molecular Weight270.42 g/mol
Exact Mass270.23
IUPAC Name4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NCCCN(C)C)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C15H30N2O2/c1-11-13(16-9-6-10-17(4)5)8-7-12(14(18)19)15(11,2)3/h11-13,16H,6-10H2,1-5H3,(H,18,19)
InChIKeyUAVPYQBOZFZXGN-UHFFFAOYSA-N
XLogP2.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.05
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-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629687
4-[2-(2-hydroxyethoxy)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630855
4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630911
4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630777
4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631085
2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 102630885
2,2,3-trimethyl-4-(2-methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 102627481
4-amino-N-[4-(dimethylamino)butyl]-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628742
4-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630793
2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 102629383
2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 102627697
4-(cyclobutylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631049

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102630939) is 4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(NCCCN(C)C)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is UAVPYQBOZFZXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2/c1-11-13(16-9-6-10-17(4)5)8-7-12(14(18)19)15(11,2)3/h11-13,16H,6-10H2,1-5H3,(H,18,19).
What are the key properties of 4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 270.42 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102630939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).