(4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate

C15H20N2O2 — CID 116819926

IUPAC(4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
SMILESCN(CCC#N)C(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20N2O2/c1-15(2,3)12-6-8-13(9-7-12)19-14(18)17(4)11-5-10-16/h6-9H,5,11H2,1-4H3
InChIKeyKIXURNHPSPGNGA-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.33
Rot. Bonds3

About (4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate

(4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate (PubChem CID 116819926) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name(4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
PubChem CID116819926
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
SMILESCN(CCC#N)C(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20N2O2/c1-15(2,3)12-6-8-13(9-7-12)19-14(18)17(4)11-5-10-16/h6-9H,5,11H2,1-4H3
InChIKeyKIXURNHPSPGNGA-UHFFFAOYSA-N
XLogP3.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819944
(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819905
N-(2-cyanoethyl)-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 43213636
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide
CID 94692251
bis(4-tert-butylphenyl) propanedioate
CID 56991121
[4-(trifluoromethyl)phenyl] N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 177453696
N-(2-cyanoethyl)-N-methyl-4-propoxybenzamide
CID 8778883
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide
CID 60645385
[4-(methoxymethyl)phenyl] N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
CID 118595720
(4-methoxyphenyl) N-(2-aminoethyl)-N-methylcarbamate;hydrochloride
CID 45259199
(4-tert-butylphenoxy)methanethioic S-acid
CID 87914194

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
The IUPAC name of (4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate (CID 116819926) is (4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate.
What is the SMILES notation for (4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
The canonical SMILES for (4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate is CN(CCC#N)C(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
The InChIKey is KIXURNHPSPGNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,3)12-6-8-13(9-7-12)19-14(18)17(4)11-5-10-16/h6-9H,5,11H2,1-4H3.
What are the key properties of (4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate?
(4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate has a molecular weight of 260.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate is sourced from PubChem (CID 116819926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).