methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate

C13H26N2O2 — CID 79636650

IUPACmethyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate
SMILESCCCCN(C)C1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C13H26N2O2/c1-4-5-9-15(2)11-7-6-8-13(14,10-11)12(16)17-3/h11H,4-10,14H2,1-3H3
InChIKeyIZVOHKHRLBWTHF-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.53
Rot. Bonds5

About methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate

methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate (PubChem CID 79636650) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate
PubChem CID79636650
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namemethyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate
SMILESCCCCN(C)C1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C13H26N2O2/c1-4-5-9-15(2)11-7-6-8-13(14,10-11)12(16)17-3/h11H,4-10,14H2,1-3H3
InChIKeyIZVOHKHRLBWTHF-UHFFFAOYSA-N
XLogP1.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxamide
CID 79636493
methyl 1-amino-3-[methyl(propyl)amino]cyclopentane-1-carboxylate
CID 79650274
methyl 1-amino-3-[methyl(2-methylpropyl)amino]cyclohexane-1-carboxylate
CID 79636591
methyl 1-amino-3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]cyclohexane-1-carboxylate
CID 105416924
ethyl 3-[butyl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylate
CID 79636878
methyl 3-[butyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79649533
methyl 1-amino-3-[(1-ethylpiperidin-4-yl)-methylamino]cyclohexane-1-carboxylate
CID 79627504
methyl 1-amino-3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]cyclohexane-1-carboxylate
CID 79633577
methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636382
methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate
CID 79628021
methyl 1-amino-3-[cyclopentyl(methyl)amino]cyclopentane-1-carboxylate
CID 79654658
ethyl 3-[butyl(methyl)amino]-1-(ethylamino)cyclopentane-1-carboxylate
CID 79649689

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate (CID 79636650) is methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate is CCCCN(C)C1CCCC(N)(C(=O)OC)C1.
What is the InChIKey of methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate?
The InChIKey is IZVOHKHRLBWTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-5-9-15(2)11-7-6-8-13(14,10-11)12(16)17-3/h11H,4-10,14H2,1-3H3.
What are the key properties of methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate?
methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate has a molecular weight of 242.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 79636650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).