methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate

C13H24N2O2 — CID 65254927

IUPACmethyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate
SMILESCCN(CCCC(C)(C)C#N)CCC(=O)OC
InChIInChI=1S/C13H24N2O2/c1-5-15(10-7-12(16)17-4)9-6-8-13(2,3)11-14/h5-10H2,1-4H3
InChIKeyFXPMFJJFIMTRBI-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.20
Rot. Bonds8

About methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate

methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate (PubChem CID 65254927) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate
PubChem CID65254927
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate
SMILESCCN(CCCC(C)(C)C#N)CCC(=O)OC
InChIInChI=1S/C13H24N2O2/c1-5-15(10-7-12(16)17-4)9-6-8-13(2,3)11-14/h5-10H2,1-4H3
InChIKeyFXPMFJJFIMTRBI-UHFFFAOYSA-N
XLogP2.20
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[ethyl(3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile
CID 115672467
6-[ethyl(2-methoxyethyl)amino]-2,2-dimethylhexanenitrile
CID 106709904
methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate
CID 65256335
methyl 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanoate
CID 62026400
methyl 3-[but-3-ynyl(ethyl)amino]propanoate
CID 62027913
methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-ethylamino]propanoate
CID 62028107
methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate
CID 62027910
methyl 3-[(3-cyano-3-methylbutyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 115536638
methyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 62028503
5-[ethyl(2-ethylbutyl)amino]-2,2-dimethylpentanenitrile
CID 65257246
methyl 3-[ethyl(pent-3-ynyl)amino]propanoate
CID 104746316
2-[butyl-(4-cyano-4-methylpentyl)amino]acetamide
CID 65257303

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate?
The IUPAC name of methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate (CID 65254927) is methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate is CCN(CCCC(C)(C)C#N)CCC(=O)OC.
What is the InChIKey of methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate?
The InChIKey is FXPMFJJFIMTRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-5-15(10-7-12(16)17-4)9-6-8-13(2,3)11-14/h5-10H2,1-4H3.
What are the key properties of methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate?
methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate has a molecular weight of 240.35 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate is sourced from PubChem (CID 65254927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).