ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate

C16H31NO2 — CID 65235940

IUPACethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate
SMILESCCCNC1(CC(=O)OCC)CCCC(C)(C)CC1
InChIInChI=1S/C16H31NO2/c1-5-12-17-16(13-14(18)19-6-2)9-7-8-15(3,4)10-11-16/h17H,5-13H2,1-4H3
InChIKeyVCVRMUIQGLCNBY-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.67
Rot. Bonds6

About ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate

ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate (PubChem CID 65235940) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate
PubChem CID65235940
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Nameethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate
SMILESCCCNC1(CC(=O)OCC)CCCC(C)(C)CC1
InChIInChI=1S/C16H31NO2/c1-5-12-17-16(13-14(18)19-6-2)9-7-8-15(3,4)10-11-16/h17H,5-13H2,1-4H3
InChIKeyVCVRMUIQGLCNBY-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[1-(propylamino)cyclohexyl]acetate
CID 65235367
ethyl 2-[4-ethyl-1-(propylamino)cyclohexyl]acetate
CID 65236090
ethyl 2-[4-methoxy-1-(propylamino)cyclohexyl]acetate
CID 113414624
ethyl 2-[4-propan-2-yl-1-(propylamino)cyclohexyl]acetate
CID 65235883
ethyl 2-[4,4-dimethyl-1-(methylamino)cyclohexyl]acetate
CID 65236678
ethyl 3-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]amino]propanoate
CID 118977664
ethyl 2-[3-methoxy-1-(propylamino)cyclobutyl]acetate
CID 106824510
ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate
CID 81315036
ethyl 2-[1-(ethylamino)-4-methylcyclohexyl]acetate
CID 65233937
ethyl 2-[2-tert-butyl-1-(propylamino)cyclohexyl]acetate
CID 65235828
methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate
CID 177138623
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate?
The IUPAC name of ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate (CID 65235940) is ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate.
What is the SMILES notation for ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate?
The canonical SMILES for ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate is CCCNC1(CC(=O)OCC)CCCC(C)(C)CC1.
What is the InChIKey of ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate?
The InChIKey is VCVRMUIQGLCNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-5-12-17-16(13-14(18)19-6-2)9-7-8-15(3,4)10-11-16/h17H,5-13H2,1-4H3.
What are the key properties of ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate?
ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate has a molecular weight of 269.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate is sourced from PubChem (CID 65235940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).