3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid

C16H32N2O2 — CID 79641743

IUPAC3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(N(C)C(C)C(C)(C)C)C1
InChIInChI=1S/C16H32N2O2/c1-7-17-16(14(19)20)10-8-9-13(11-16)18(6)12(2)15(3,4)5/h12-13,17H,7-11H2,1-6H3,(H,19,20)
InChIKeyYISHGTXMEHUMJX-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.73
Rot. Bonds5

About 3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid

3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid (PubChem CID 79641743) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is 3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid
PubChem CID79641743
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Name3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(N(C)C(C)C(C)(C)C)C1
InChIInChI=1S/C16H32N2O2/c1-7-17-16(14(19)20)10-8-9-13(11-16)18(6)12(2)15(3,4)5/h12-13,17H,7-11H2,1-6H3,(H,19,20)
InChIKeyYISHGTXMEHUMJX-UHFFFAOYSA-N
XLogP2.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79654994
3-[cyclopentyl(ethyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79636768
1-(ethylamino)-3-[methyl(2-propan-2-yloxyethyl)amino]cyclohexane-1-carboxylic acid
CID 81074828
methyl 1-(ethylamino)-3-[methyl(pentan-3-yl)amino]cyclohexane-1-carboxylate
CID 79636151
1-(ethylamino)-3-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
CID 79626795
[3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(methylamino)cyclohexyl]methanol
CID 79640947
3-[cyclohexyl(methyl)amino]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79650504
3-[butan-2-yl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carboxylic acid
CID 79636593
1-(ethylamino)-3-[methyl(pentan-3-yl)amino]cyclohexane-1-carboxamide
CID 79636536
methyl 3-(dimethylamino)-1-(ethylamino)cyclohexane-1-carboxylate
CID 79636589
3-cyclobutyloxy-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79637267
1-(ethylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid
CID 79637616

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid (CID 79641743) is 3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid is CCNC1(C(=O)O)CCCC(N(C)C(C)C(C)(C)C)C1.
What is the InChIKey of 3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is YISHGTXMEHUMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-7-17-16(14(19)20)10-8-9-13(11-16)18(6)12(2)15(3,4)5/h12-13,17H,7-11H2,1-6H3,(H,19,20).
What are the key properties of 3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid?
3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 284.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79641743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).