methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate

C14H28N2O2 — CID 79636382

IUPACmethyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(N(C)C(C)C(C)C)C1
InChIInChI=1S/C14H28N2O2/c1-10(2)11(3)16(4)12-7-6-8-14(15,9-12)13(17)18-5/h10-12H,6-9,15H2,1-5H3
InChIKeyHEKBJJXVFGLLED-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.78
Rot. Bonds4

About methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate

methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate (PubChem CID 79636382) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
PubChem CID79636382
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namemethyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(N(C)C(C)C(C)C)C1
InChIInChI=1S/C14H28N2O2/c1-10(2)11(3)16(4)12-7-6-8-14(15,9-12)13(17)18-5/h10-12H,6-9,15H2,1-5H3
InChIKeyHEKBJJXVFGLLED-UHFFFAOYSA-N
XLogP1.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-amino-3-[methyl(2-methylpropyl)amino]cyclohexane-1-carboxylate
CID 79636591
1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclopentane-1-carboxylic acid
CID 79655552
methyl 1-amino-3-[cyclopentyl(methyl)amino]cyclopentane-1-carboxylate
CID 79654658
methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate
CID 79636650
methyl 1-amino-3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]cyclohexane-1-carboxylate
CID 105416924
methyl 1-amino-3-[(1-ethylpiperidin-4-yl)-methylamino]cyclohexane-1-carboxylate
CID 79627504
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate
CID 79628021
1-amino-3-[butan-2-yl(methyl)amino]cyclohexane-1-carboxamide
CID 79636285
methyl 1-amino-3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]cyclohexane-1-carboxylate
CID 79633577
methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 79641971

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate (CID 79636382) is methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(N(C)C(C)C(C)C)C1.
What is the InChIKey of methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is HEKBJJXVFGLLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-10(2)11(3)16(4)12-7-6-8-14(15,9-12)13(17)18-5/h10-12H,6-9,15H2,1-5H3.
What are the key properties of methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate?
methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 256.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 79636382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).