tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate

C15H20N2O3 — CID 166513843

IUPACtert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
SMILESCc1ccc(C#N)c(OCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20N2O3/c1-11-5-6-12(10-16)13(9-11)19-8-7-17-14(18)20-15(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeySUJOQMWVZLBNLT-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate

tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate (PubChem CID 166513843) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
PubChem CID166513843
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nametert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
SMILESCc1ccc(C#N)c(OCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20N2O3/c1-11-5-6-12(10-16)13(9-11)19-8-7-17-14(18)20-15(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeySUJOQMWVZLBNLT-UHFFFAOYSA-N
XLogP2.77
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.77
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

tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]carbamate
CID 145199582
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate
CID 170995630
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)oxy]ethyl]carbamate;ethane
CID 142077539
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
methyl N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]carbamate
CID 4280995
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate (CID 166513843) is tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate is Cc1ccc(C#N)c(OCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate?
The InChIKey is SUJOQMWVZLBNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-5-6-12(10-16)13(9-11)19-8-7-17-14(18)20-15(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate?
tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate has a molecular weight of 276.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate is sourced from PubChem (CID 166513843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).