1-(4-bromophenyl)ethyl N-butylcarbamate

C13H18BrNO2 — CID 138975401

IUPAC1-(4-bromophenyl)ethyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-4-9-15-13(16)17-10(2)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyWRSBZVFNSGEQPM-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.04
Rot. Bonds5

About 1-(4-bromophenyl)ethyl N-butylcarbamate

1-(4-bromophenyl)ethyl N-butylcarbamate (PubChem CID 138975401) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethyl N-butylcarbamate.

Molecular Properties

Compound Name1-(4-bromophenyl)ethyl N-butylcarbamate
PubChem CID138975401
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-(4-bromophenyl)ethyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-4-9-15-13(16)17-10(2)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyWRSBZVFNSGEQPM-UHFFFAOYSA-N
XLogP4.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)ethyl N-butylcarbamate?
The IUPAC name of 1-(4-bromophenyl)ethyl N-butylcarbamate (CID 138975401) is 1-(4-bromophenyl)ethyl N-butylcarbamate.
What is the SMILES notation for 1-(4-bromophenyl)ethyl N-butylcarbamate?
The canonical SMILES for 1-(4-bromophenyl)ethyl N-butylcarbamate is CCCCNC(=O)OC(C)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)ethyl N-butylcarbamate?
The InChIKey is WRSBZVFNSGEQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-4-9-15-13(16)17-10(2)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-bromophenyl)ethyl N-butylcarbamate?
1-(4-bromophenyl)ethyl N-butylcarbamate has a molecular weight of 300.20 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)ethyl N-butylcarbamate is sourced from PubChem (CID 138975401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).