(3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate

C14H27NO2 — CID 81073637

IUPAC(3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate
SMILESCCC(CN)CC(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C14H27NO2/c1-4-12(9-15)8-14(16)17-13-6-10(2)5-11(3)7-13/h10-13H,4-9,15H2,1-3H3
InChIKeyLFDRMEDOVXRRNR-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.73
Rot. Bonds5

About (3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate

(3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate (PubChem CID 81073637) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate
PubChem CID81073637
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate
SMILESCCC(CN)CC(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C14H27NO2/c1-4-12(9-15)8-14(16)17-13-6-10(2)5-11(3)7-13/h10-13H,4-9,15H2,1-3H3
InChIKeyLFDRMEDOVXRRNR-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate?
The IUPAC name of (3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate (CID 81073637) is (3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate is CCC(CN)CC(=O)OC1CC(C)CC(C)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate?
The InChIKey is LFDRMEDOVXRRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-12(9-15)8-14(16)17-13-6-10(2)5-11(3)7-13/h10-13H,4-9,15H2,1-3H3.
What are the key properties of (3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate?
(3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate has a molecular weight of 241.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate is sourced from PubChem (CID 81073637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).