ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate

C16H31NO2 — CID 54918638

IUPACethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CC(C)CCC1C(C)C
InChIInChI=1S/C16H31NO2/c1-6-10-17-16(15(18)19-7-2)11-13(5)8-9-14(16)12(3)4/h12-14,17H,6-11H2,1-5H3
InChIKeyCKHZUXSYPONGSL-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.38
Rot. Bonds6

About ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate

ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate (PubChem CID 54918638) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate
PubChem CID54918638
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Nameethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CC(C)CCC1C(C)C
InChIInChI=1S/C16H31NO2/c1-6-10-17-16(15(18)19-7-2)11-13(5)8-9-14(16)12(3)4/h12-14,17H,6-11H2,1-5H3
InChIKeyCKHZUXSYPONGSL-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate (CID 54918638) is ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate is CCCNC1(C(=O)OCC)CC(C)CCC1C(C)C.
What is the InChIKey of ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate?
The InChIKey is CKHZUXSYPONGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-6-10-17-16(15(18)19-7-2)11-13(5)8-9-14(16)12(3)4/h12-14,17H,6-11H2,1-5H3.
What are the key properties of ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate?
ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate has a molecular weight of 269.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54918638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).