ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate

C15H28N2O2 — CID 106713790

IUPACethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(CCCCC(C)(C)C#N)C(C)C
InChIInChI=1S/C15H28N2O2/c1-6-19-14(18)11-17(13(2)3)10-8-7-9-15(4,5)12-16/h13H,6-11H2,1-5H3
InChIKeyMCUHTESPJSWJEN-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.98
Rot. Bonds9

About ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate

ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate (PubChem CID 106713790) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate
PubChem CID106713790
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nameethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(CCCCC(C)(C)C#N)C(C)C
InChIInChI=1S/C15H28N2O2/c1-6-19-14(18)11-17(13(2)3)10-8-7-9-15(4,5)12-16/h13H,6-11H2,1-5H3
InChIKeyMCUHTESPJSWJEN-UHFFFAOYSA-N
XLogP2.98
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-hydroxyethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile
CID 106709935
6-[2-cyanoethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile
CID 106709737
ethyl 2-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]acetate
CID 102977138
ethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethyl-propan-2-ylamino]acetate
CID 112687535
5-[2-methoxyethyl(propan-2-yl)amino]-2,2-dimethylpentanenitrile
CID 82951838
diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
CID 71420266
ethyl 2-[(2-butoxy-2-oxoethyl)-propan-2-ylamino]acetate
CID 62026057
ethane;ethyl 2-[(2-cyanoacetyl)-propan-2-ylamino]acetate
CID 170570680
2-[(6-amino-5,5-dimethylhexyl)-propan-2-ylamino]acetamide
CID 106708016
ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate
CID 56806573
5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylpentanenitrile
CID 65257196
ethyl 2-[2-piperidin-1-ylethyl(propan-2-yl)amino]acetate
CID 62027944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate (CID 106713790) is ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate is CCOC(=O)CN(CCCCC(C)(C)C#N)C(C)C.
What is the InChIKey of ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate?
The InChIKey is MCUHTESPJSWJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-6-19-14(18)11-17(13(2)3)10-8-7-9-15(4,5)12-16/h13H,6-11H2,1-5H3.
What are the key properties of ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate?
ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate has a molecular weight of 268.40 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-cyano-5-methylhexyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 106713790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).