ethyl 3,6-dimethyl-3-(propylamino)heptanoate

C14H29NO2 — CID 65235736

IUPACethyl 3,6-dimethyl-3-(propylamino)heptanoate
SMILESCCCNC(C)(CCC(C)C)CC(=O)OCC
InChIInChI=1S/C14H29NO2/c1-6-10-15-14(5,9-8-12(3)4)11-13(16)17-7-2/h12,15H,6-11H2,1-5H3
InChIKeyGPJNADONHLVVLF-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.13
Rot. Bonds9

About ethyl 3,6-dimethyl-3-(propylamino)heptanoate

ethyl 3,6-dimethyl-3-(propylamino)heptanoate (PubChem CID 65235736) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is ethyl 3,6-dimethyl-3-(propylamino)heptanoate.

Molecular Properties

Compound Nameethyl 3,6-dimethyl-3-(propylamino)heptanoate
PubChem CID65235736
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nameethyl 3,6-dimethyl-3-(propylamino)heptanoate
SMILESCCCNC(C)(CCC(C)C)CC(=O)OCC
InChIInChI=1S/C14H29NO2/c1-6-10-15-14(5,9-8-12(3)4)11-13(16)17-7-2/h12,15H,6-11H2,1-5H3
InChIKeyGPJNADONHLVVLF-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-methyl-3-(propylamino)pentanoate
CID 65235785
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 3-methyl-3-(propylamino)butanoate
CID 65236098
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
CID 107756340
ethyl 3-methyl-3-(methylamino)octanoate
CID 80558531
ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate
CID 64527819
ethyl 2-methyl-4-[methyl(2-methylpropyl)amino]-2-(propylamino)pentanoate
CID 64726233
ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate
CID 65421872
diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
ethyl 3-tert-butyl-3-methylhexanoate
CID 134987959

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dimethyl-3-(propylamino)heptanoate?
The IUPAC name of ethyl 3,6-dimethyl-3-(propylamino)heptanoate (CID 65235736) is ethyl 3,6-dimethyl-3-(propylamino)heptanoate.
What is the SMILES notation for ethyl 3,6-dimethyl-3-(propylamino)heptanoate?
The canonical SMILES for ethyl 3,6-dimethyl-3-(propylamino)heptanoate is CCCNC(C)(CCC(C)C)CC(=O)OCC.
What is the InChIKey of ethyl 3,6-dimethyl-3-(propylamino)heptanoate?
The InChIKey is GPJNADONHLVVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-6-10-15-14(5,9-8-12(3)4)11-13(16)17-7-2/h12,15H,6-11H2,1-5H3.
What are the key properties of ethyl 3,6-dimethyl-3-(propylamino)heptanoate?
ethyl 3,6-dimethyl-3-(propylamino)heptanoate has a molecular weight of 243.39 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dimethyl-3-(propylamino)heptanoate is sourced from PubChem (CID 65235736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).