tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate

C15H22BrNO2 — CID 123475660

IUPACtert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1cc(Br)ccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO2/c1-6-17(14(18)19-15(3,4)5)10-12-9-13(16)8-7-11(12)2/h7-9H,6,10H2,1-5H3
InChIKeyNIEZHUQQPMDQAP-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate

tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate (PubChem CID 123475660) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate
PubChem CID123475660
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Nametert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1cc(Br)ccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO2/c1-6-17(14(18)19-15(3,4)5)10-12-9-13(16)8-7-11(12)2/h7-9H,6,10H2,1-5H3
InChIKeyNIEZHUQQPMDQAP-UHFFFAOYSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate 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-bromo-2-methylphenyl)methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate (CID 123475660) is tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate is CCN(Cc1cc(Br)ccc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate?
The InChIKey is NIEZHUQQPMDQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-6-17(14(18)19-15(3,4)5)10-12-9-13(16)8-7-11(12)2/h7-9H,6,10H2,1-5H3.
What are the key properties of tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate?
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-ethylcarbamate has a molecular weight of 328.25 g/mol, XLogP of 4.51, 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-bromo-2-methylphenyl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 123475660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).