methyl 4-[(2-cyanoethylamino)methyl]benzoate

C12H14N2O2 — CID 28728386

IUPACmethyl 4-[(2-cyanoethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC#N)cc1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)11-5-3-10(4-6-11)9-14-8-2-7-13/h3-6,14H,2,8-9H2,1H3
InChIKeyVJTLDZVCUUCYMC-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.48
Rot. Bonds5

About methyl 4-[(2-cyanoethylamino)methyl]benzoate

methyl 4-[(2-cyanoethylamino)methyl]benzoate (PubChem CID 28728386) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 4-[(2-cyanoethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-cyanoethylamino)methyl]benzoate
PubChem CID28728386
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 4-[(2-cyanoethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC#N)cc1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)11-5-3-10(4-6-11)9-14-8-2-7-13/h3-6,14H,2,8-9H2,1H3
InChIKeyVJTLDZVCUUCYMC-UHFFFAOYSA-N
XLogP1.48
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride
CID 170912293
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
CID 104608135
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 4-[[2-(2-hydroxyphenyl)ethylamino]methyl]benzoate
CID 11233903
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate
CID 83109550
6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
CID 82364295

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-cyanoethylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(2-cyanoethylamino)methyl]benzoate (CID 28728386) is methyl 4-[(2-cyanoethylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-cyanoethylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-cyanoethylamino)methyl]benzoate is COC(=O)c1ccc(CNCCC#N)cc1.
What is the InChIKey of methyl 4-[(2-cyanoethylamino)methyl]benzoate?
The InChIKey is VJTLDZVCUUCYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-12(15)11-5-3-10(4-6-11)9-14-8-2-7-13/h3-6,14H,2,8-9H2,1H3.
What are the key properties of methyl 4-[(2-cyanoethylamino)methyl]benzoate?
methyl 4-[(2-cyanoethylamino)methyl]benzoate has a molecular weight of 218.26 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-cyanoethylamino)methyl]benzoate is sourced from PubChem (CID 28728386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).