tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate

C14H18BrNO2 — CID 135040856

IUPACtert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C14H18BrNO2/c1-5-10-16(13(17)18-14(2,3)4)12-9-7-6-8-11(12)15/h5-9H,1,10H2,2-4H3
InChIKeyPMEFCBDDNXCSNR-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate

tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate (PubChem CID 135040856) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate
PubChem CID135040856
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nametert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C14H18BrNO2/c1-5-10-16(13(17)18-14(2,3)4)12-9-7-6-8-11(12)15/h5-9H,1,10H2,2-4H3
InChIKeyPMEFCBDDNXCSNR-UHFFFAOYSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(tert-Butoxycarbonyl)-2-bromoaniline
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Tert-butyl 4-((4-bromophenyl)amino)piperidine-1-carboxylate
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(4-Bromo-phenyl)-ethyl-carbamic acid tert-butyl ester
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tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate
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Tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate
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methyl N-(2-bromo-4-fluorophenyl)-N-tert-butylcarbamate
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N-(2-Bromophenyl)-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate (CID 135040856) is tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)c1ccccc1Br.
What is the InChIKey of tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate?
The InChIKey is PMEFCBDDNXCSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-5-10-16(13(17)18-14(2,3)4)12-9-7-6-8-11(12)15/h5-9H,1,10H2,2-4H3.
What are the key properties of tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate?
tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate has a molecular weight of 312.21 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromophenyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 135040856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).