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'}

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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).