tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate

C16H22N2O2 — CID 86663447

IUPACtert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
SMILESCc1cc(C#N)cc(C)c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-11-8-13(10-17)9-12(2)14(11)6-7-18-15(19)20-16(3,4)5/h8-9H,6-7H2,1-5H3,(H,18,19)
InChIKeyIJTRJQKUTHGHEB-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate

tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate (PubChem CID 86663447) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
PubChem CID86663447
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
SMILESCc1cc(C#N)cc(C)c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-11-8-13(10-17)9-12(2)14(11)6-7-18-15(19)20-16(3,4)5/h8-9H,6-7H2,1-5H3,(H,18,19)
InChIKeyIJTRJQKUTHGHEB-UHFFFAOYSA-N
XLogP3.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid
CID 10132211
tert-butyl N-[2-(3-cyano-1-methylnaphthalen-2-yl)ethyl]carbamate
CID 142472857
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103821802
tert-butyl N-[2-(4-bromo-3,5-dimethylphenyl)ethyl]carbamate
CID 86697210
tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate
CID 167737859
tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate
CID 130270935
tert-butyl N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]carbamate
CID 121426940
tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate
CID 113064370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate (CID 86663447) is tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate is Cc1cc(C#N)cc(C)c1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate?
The InChIKey is IJTRJQKUTHGHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-8-13(10-17)9-12(2)14(11)6-7-18-15(19)20-16(3,4)5/h8-9H,6-7H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate?
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate has a molecular weight of 274.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate is sourced from PubChem (CID 86663447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).