ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate

C15H31NO2 — CID 114280004

IUPACethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate
SMILESCCOC(=O)C(C)(CCC(C)(C)C)NCC(C)C
InChIInChI=1S/C15H31NO2/c1-8-18-13(17)15(7,16-11-12(2)3)10-9-14(4,5)6/h12,16H,8-11H2,1-7H3
InChIKeyFXFFTNAYCNJRIR-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.38
Rot. Bonds7

About ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate

ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate (PubChem CID 114280004) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate.

Molecular Properties

Compound Nameethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate
PubChem CID114280004
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Nameethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate
SMILESCCOC(=O)C(C)(CCC(C)(C)C)NCC(C)C
InChIInChI=1S/C15H31NO2/c1-8-18-13(17)15(7,16-11-12(2)3)10-9-14(4,5)6/h12,16H,8-11H2,1-7H3
InChIKeyFXFFTNAYCNJRIR-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,4-dimethyl-2-(2-methylpropylamino)pentanoate
CID 61001690
ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate
CID 104656044
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
2-methyl-2-(2-methylpropylamino)pentanoic acid
CID 43619509
ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate
CID 87560965
ethyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(ethylamino)-2-methylbutanoate
CID 78977417
ethyl 2-(ethylamino)-2-methyl-4-[2-methylpropyl(propan-2-yl)amino]pentanoate
CID 64710888
ethyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557803
2,4-dimethyl-2-(2-methylpropylamino)pentanoic acid
CID 61001424
4,4-dimethoxy-2-methyl-2-(2-methylpropylamino)butanamide
CID 66178652
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl 2-ethenyl-2,5,5-trimethylhexanoate
CID 102638995

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate?
The IUPAC name of ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate (CID 114280004) is ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate.
What is the SMILES notation for ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate?
The canonical SMILES for ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate is CCOC(=O)C(C)(CCC(C)(C)C)NCC(C)C.
What is the InChIKey of ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate?
The InChIKey is FXFFTNAYCNJRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-8-18-13(17)15(7,16-11-12(2)3)10-9-14(4,5)6/h12,16H,8-11H2,1-7H3.
What are the key properties of ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate?
ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate has a molecular weight of 257.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate is sourced from PubChem (CID 114280004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).