(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate

C12H14N2O2 — CID 116819905

IUPAC(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
SMILESCc1cccc(OC(=O)N(C)CCC#N)c1
InChIInChI=1S/C12H14N2O2/c1-10-5-3-6-11(9-10)16-12(15)14(2)8-4-7-13/h3,5-6,9H,4,8H2,1-2H3
InChIKeyOXZDAQBFUZGAEY-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.34
Rot. Bonds3

About (3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate

(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate (PubChem CID 116819905) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
PubChem CID116819905
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
SMILESCc1cccc(OC(=O)N(C)CCC#N)c1
InChIInChI=1S/C12H14N2O2/c1-10-5-3-6-11(9-10)16-12(15)14(2)8-4-7-13/h3,5-6,9H,4,8H2,1-2H3
InChIKeyOXZDAQBFUZGAEY-UHFFFAOYSA-N
XLogP2.34
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-(3-methylphenoxy)carbonylamino]acetic acid
CID 116819537
(3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819944
(4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819926
[3-(methoxycarbonylamino)phenyl] N-(2-cyanoethyl)-N-(3-methylphenyl)carbamate
CID 22756963
propyl N-methyl-N-[2-(3-methylphenoxy)ethyl]carbamate
CID 112738751
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate
CID 33051733
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea
CID 7942269
3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
CID 61093339
N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 62367088
N,N-bis(2-cyanoethyl)-2-(3-methylanilino)acetamide
CID 78821946

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
The IUPAC name of (3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate (CID 116819905) is (3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate.
What is the SMILES notation for (3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
The canonical SMILES for (3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate is Cc1cccc(OC(=O)N(C)CCC#N)c1.
What is the InChIKey of (3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
The InChIKey is OXZDAQBFUZGAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-10-5-3-6-11(9-10)16-12(15)14(2)8-4-7-13/h3,5-6,9H,4,8H2,1-2H3.
What are the key properties of (3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate has a molecular weight of 218.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate is sourced from PubChem (CID 116819905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).