methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

C13H26N2O2 — CID 79637045

IUPACmethyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC(N(C)C)C1
InChIInChI=1S/C13H26N2O2/c1-10(2)14-13(12(16)17-5)8-6-7-11(9-13)15(3)4/h10-11,14H,6-9H2,1-5H3
InChIKeyNPPDWUULYAAEGH-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.40
Rot. Bonds4

About methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (PubChem CID 79637045) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
PubChem CID79637045
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namemethyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC(N(C)C)C1
InChIInChI=1S/C13H26N2O2/c1-10(2)14-13(12(16)17-5)8-6-7-11(9-13)15(3)4/h10-11,14H,6-9H2,1-5H3
InChIKeyNPPDWUULYAAEGH-UHFFFAOYSA-N
XLogP1.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79635983
methyl 3-(dimethylamino)-1-(ethylamino)cyclohexane-1-carboxylate
CID 79636589
methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79627274
methyl 3-[methyl(propyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79649647
ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636368
ethyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636441
methyl 1-(propan-2-ylamino)cyclobutane-1-carboxylate
CID 62389126
methyl 3-[butyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79649533
methyl 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 81062382
3-[2-methoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79641824
methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 106204585
3-[cyclohexyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxamide
CID 79626764

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (CID 79637045) is methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is COC(=O)C1(NC(C)C)CCCC(N(C)C)C1.
What is the InChIKey of methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The InChIKey is NPPDWUULYAAEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(2)14-13(12(16)17-5)8-6-7-11(9-13)15(3)4/h10-11,14H,6-9H2,1-5H3.
What are the key properties of methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate has a molecular weight of 242.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79637045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).