ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate

C16H31NO2 — CID 81315036

IUPACethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate
SMILESCCCNC1(CC(=O)OCC)CCC(C)(C)CC1C
InChIInChI=1S/C16H31NO2/c1-6-10-17-16(12-14(18)19-7-2)9-8-15(4,5)11-13(16)3/h13,17H,6-12H2,1-5H3
InChIKeyKZAKILHJTOTPSJ-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate

ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate (PubChem CID 81315036) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate
PubChem CID81315036
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Nameethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate
SMILESCCCNC1(CC(=O)OCC)CCC(C)(C)CC1C
InChIInChI=1S/C16H31NO2/c1-6-10-17-16(12-14(18)19-7-2)9-8-15(4,5)11-13(16)3/h13,17H,6-12H2,1-5H3
InChIKeyKZAKILHJTOTPSJ-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate
CID 81320996
ethyl 2-[3-methoxy-1-(propylamino)cyclobutyl]acetate
CID 106824510
ethyl 2-[1-(dimethylamino)-2,4,4-trimethylcyclohexyl]acetate
CID 81315503
ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate
CID 65235940
ethyl 2-[2-tert-butyl-1-(propylamino)cyclohexyl]acetate
CID 65235828
diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
CID 81305417
ethyl 2-[4-methoxy-1-(propylamino)cyclohexyl]acetate
CID 113414624
ethyl 2-[1-(propylamino)cyclohexyl]acetate
CID 65235367
[2,4,4-trimethyl-1-(propylamino)cyclopentyl]methanol
CID 106664022
ethyl 2-[4-ethyl-1-(propylamino)cyclohexyl]acetate
CID 65236090
1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine
CID 81320431
ethyl 2-[4-propan-2-yl-1-(propylamino)cyclohexyl]acetate
CID 65235883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate (CID 81315036) is ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate is CCCNC1(CC(=O)OCC)CCC(C)(C)CC1C.
What is the InChIKey of ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate?
The InChIKey is KZAKILHJTOTPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-6-10-17-16(12-14(18)19-7-2)9-8-15(4,5)11-13(16)3/h13,17H,6-12H2,1-5H3.
What are the key properties of ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate?
ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate has a molecular weight of 269.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate is sourced from PubChem (CID 81315036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).