4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

C18H33NO2 — CID 102631085

IUPAC4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NCC2CCCCCC2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C18H33NO2/c1-13-16(11-10-15(17(20)21)18(13,2)3)19-12-14-8-6-4-5-7-9-14/h13-16,19H,4-12H2,1-3H3,(H,20,21)
InChIKeyMDIABMVFZCIADZ-UHFFFAOYSA-N
MW295.47 g/mol
LogP4.07
Rot. Bonds4

About 4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102631085) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102631085
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NCC2CCCCCC2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C18H33NO2/c1-13-16(11-10-15(17(20)21)18(13,2)3)19-12-14-8-6-4-5-7-9-14/h13-16,19H,4-12H2,1-3H3,(H,20,21)
InChIKeyMDIABMVFZCIADZ-UHFFFAOYSA-N
XLogP4.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630777
4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630911
4-[2-(2-hydroxyethoxy)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630855
4-(cyclobutylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631049
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-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630793
2,2,3-trimethyl-4-[2-(3-methylbutoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 102630885
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629465
2,2,3-trimethyl-4-(sulfamoylamino)cyclohexane-1-carboxylic acid
CID 102627992
4-[(3,3-dimethylcyclopentyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631115
2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 102630450

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102631085) is 4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(NCC2CCCCCC2)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is MDIABMVFZCIADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-13-16(11-10-15(17(20)21)18(13,2)3)19-12-14-8-6-4-5-7-9-14/h13-16,19H,4-12H2,1-3H3,(H,20,21).
What are the key properties of 4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 295.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102631085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).