ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate

C15H29NO2 — CID 81320996

IUPACethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCC(C)(C)CC1C
InChIInChI=1S/C15H29NO2/c1-6-10-16-15(13(17)18-7-2)9-8-14(4,5)11-12(15)3/h12,16H,6-11H2,1-5H3
InChIKeyKTJQZVZMQNBSJC-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.13
Rot. Bonds5

About ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate

ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate (PubChem CID 81320996) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate
PubChem CID81320996
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Nameethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCC(C)(C)CC1C
InChIInChI=1S/C15H29NO2/c1-6-10-16-15(13(17)18-7-2)9-8-14(4,5)11-12(15)3/h12,16H,6-11H2,1-5H3
InChIKeyKTJQZVZMQNBSJC-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,4-dimethyl-1-(propylamino)cyclohexane-1-carboxylate
CID 64754128
ethyl 2,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylate
CID 64754127
ethyl 2-[2,4,4-trimethyl-1-(propylamino)cyclohexyl]acetate
CID 81315036
ethyl 5-methyl-2-propan-2-yl-1-(propylamino)cyclohexane-1-carboxylate
CID 54918638
diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
CID 81305417
methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
CID 81320916
ethyl 4-methyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796516
ethyl 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylate
CID 64751111
ethyl 1-(3-azidopropylamino)-2-methylcyclopentane-1-carboxylate
CID 66188553
2,4,4-trimethyl-1-(2-methylpropylamino)cyclohexane-1-carboxamide
CID 81320441
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
CID 79637630

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate (CID 81320996) is ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate is CCCNC1(C(=O)OCC)CCC(C)(C)CC1C.
What is the InChIKey of ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate?
The InChIKey is KTJQZVZMQNBSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-6-10-16-15(13(17)18-7-2)9-8-14(4,5)11-12(15)3/h12,16H,6-11H2,1-5H3.
What are the key properties of ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate?
ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate has a molecular weight of 255.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 81320996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).