methyl 4-[cyano(ethylamino)methyl]benzoate

C12H14N2O2 — CID 43345098

IUPACmethyl 4-[cyano(ethylamino)methyl]benzoate
SMILESCCNC(C#N)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H14N2O2/c1-3-14-11(8-13)9-4-6-10(7-5-9)12(15)16-2/h4-7,11,14H,3H2,1-2H3
InChIKeyMXKBGCJNAZSTRF-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.65
Rot. Bonds4

About methyl 4-[cyano(ethylamino)methyl]benzoate

methyl 4-[cyano(ethylamino)methyl]benzoate (PubChem CID 43345098) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 4-[cyano(ethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[cyano(ethylamino)methyl]benzoate
PubChem CID43345098
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 4-[cyano(ethylamino)methyl]benzoate
SMILESCCNC(C#N)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H14N2O2/c1-3-14-11(8-13)9-4-6-10(7-5-9)12(15)16-2/h4-7,11,14H,3H2,1-2H3
InChIKeyMXKBGCJNAZSTRF-UHFFFAOYSA-N
XLogP1.65
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
CID 55063060
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
methyl 4-[cyano-(4-methylanilino)methyl]benzoate
CID 60987647
methyl 4-(1-cyanopropoxy)benzoate
CID 65019391
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate
CID 142387004
ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
CID 91664091
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883
methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 14054768
2-(3,4-difluorophenyl)-2-(ethylamino)acetonitrile
CID 43115122

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyano(ethylamino)methyl]benzoate?
The IUPAC name of methyl 4-[cyano(ethylamino)methyl]benzoate (CID 43345098) is methyl 4-[cyano(ethylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[cyano(ethylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[cyano(ethylamino)methyl]benzoate is CCNC(C#N)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[cyano(ethylamino)methyl]benzoate?
The InChIKey is MXKBGCJNAZSTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-14-11(8-13)9-4-6-10(7-5-9)12(15)16-2/h4-7,11,14H,3H2,1-2H3.
What are the key properties of methyl 4-[cyano(ethylamino)methyl]benzoate?
methyl 4-[cyano(ethylamino)methyl]benzoate has a molecular weight of 218.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyano(ethylamino)methyl]benzoate is sourced from PubChem (CID 43345098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).