tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate

C15H20BrNO2 — CID 176883752

IUPACtert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-6-9-17(14(18)19-15(3,4)5)12-8-7-11(2)13(16)10-12/h6-8,10H,1,9H2,2-5H3
InChIKeyPOSRVLVDADQSBJ-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate

tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate (PubChem CID 176883752) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate
PubChem CID176883752
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Nametert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-6-9-17(14(18)19-15(3,4)5)12-8-7-11(2)13(16)10-12/h6-8,10H,1,9H2,2-5H3
InChIKeyPOSRVLVDADQSBJ-UHFFFAOYSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-(4-hydroxyphenyl)-N-prop-2-enylcarbamate
CID 68626406
2-(N-acetyl-3-bromo-4-methylanilino)-N-prop-2-enylacetamide
CID 113173028
tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate
CID 86639381
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate
CID 23651516
tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate
CID 174627624
2-(3-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 105401996
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino] carbonate
CID 11380287
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
N-(3-bromo-4-methylphenyl)-2-chloro-N-methylacetamide
CID 82093740
tert-butyl N-(3-ethenyl-2,2-dimethylchromen-7-yl)-N-ethylcarbamate
CID 166457697

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate (CID 176883752) is tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)c1ccc(C)c(Br)c1.
What is the InChIKey of tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate?
The InChIKey is POSRVLVDADQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-6-9-17(14(18)19-15(3,4)5)12-8-7-11(2)13(16)10-12/h6-8,10H,1,9H2,2-5H3.
What are the key properties of tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate?
tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate has a molecular weight of 326.23 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 176883752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).