tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane

C18H28ClNO2 — CID 144619806

IUPACtert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane
SMILESC=C(C)CN(C(=O)OC(C)(C)C)c1cc(Cl)ccc1C.CC
InChIInChI=1S/C16H22ClNO2.C2H6/c1-11(2)10-18(15(19)20-16(4,5)6)14-9-13(17)8-7-12(14)3;1-2/h7-9H,1,10H2,2-6H3;1-2H3
InChIKeyIEMRNCFQOIMCRI-UHFFFAOYSA-N
MW325.88 g/mol
LogP5.99
Rot. Bonds3

About tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane

tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane (PubChem CID 144619806) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane
PubChem CID144619806
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Nametert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane
SMILESC=C(C)CN(C(=O)OC(C)(C)C)c1cc(Cl)ccc1C.CC
InChIInChI=1S/C16H22ClNO2.C2H6/c1-11(2)10-18(15(19)20-16(4,5)6)14-9-13(17)8-7-12(14)3;1-2/h7-9H,1,10H2,2-6H3;1-2H3
InChIKeyIEMRNCFQOIMCRI-UHFFFAOYSA-N
XLogP5.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.88
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane?
The IUPAC name of tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane (CID 144619806) is tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane.
What is the SMILES notation for tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane?
The canonical SMILES for tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane is C=C(C)CN(C(=O)OC(C)(C)C)c1cc(Cl)ccc1C.CC.
What is the InChIKey of tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane?
The InChIKey is IEMRNCFQOIMCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2.C2H6/c1-11(2)10-18(15(19)20-16(4,5)6)14-9-13(17)8-7-12(14)3;1-2/h7-9H,1,10H2,2-6H3;1-2H3.
What are the key properties of tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane?
tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane has a molecular weight of 325.88 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane is sourced from PubChem (CID 144619806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).