benzyl N-[2-(4-bromophenyl)ethoxy]carbamate

C16H16BrNO3 — CID 165437725

IUPACbenzyl N-[2-(4-bromophenyl)ethoxy]carbamate
SMILESO=C(NOCCc1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C16H16BrNO3/c17-15-8-6-13(7-9-15)10-11-21-18-16(19)20-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,18,19)
InChIKeyBDURRIUUBZUELF-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.85
Rot. Bonds6

About benzyl N-[2-(4-bromophenyl)ethoxy]carbamate

benzyl N-[2-(4-bromophenyl)ethoxy]carbamate (PubChem CID 165437725) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is benzyl N-[2-(4-bromophenyl)ethoxy]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-bromophenyl)ethoxy]carbamate
PubChem CID165437725
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Namebenzyl N-[2-(4-bromophenyl)ethoxy]carbamate
SMILESO=C(NOCCc1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C16H16BrNO3/c17-15-8-6-13(7-9-15)10-11-21-18-16(19)20-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,18,19)
InChIKeyBDURRIUUBZUELF-UHFFFAOYSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethoxycarbonylamino)oxyacetic acid
CID 91667031
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
benzyl 4-bromobenzoate
CID 603177
4-bromo-N-phenylmethoxybenzamide
CID 41450559
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamate
CID 146162369
benzyl N-[2-(4-bromophenyl)-2-hydroxypropyl]carbamate
CID 110291658
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
CID 165430807
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-bromophenyl)ethoxy]carbamate?
The IUPAC name of benzyl N-[2-(4-bromophenyl)ethoxy]carbamate (CID 165437725) is benzyl N-[2-(4-bromophenyl)ethoxy]carbamate.
What is the SMILES notation for benzyl N-[2-(4-bromophenyl)ethoxy]carbamate?
The canonical SMILES for benzyl N-[2-(4-bromophenyl)ethoxy]carbamate is O=C(NOCCc1ccc(Br)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(4-bromophenyl)ethoxy]carbamate?
The InChIKey is BDURRIUUBZUELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-15-8-6-13(7-9-15)10-11-21-18-16(19)20-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,18,19).
What are the key properties of benzyl N-[2-(4-bromophenyl)ethoxy]carbamate?
benzyl N-[2-(4-bromophenyl)ethoxy]carbamate has a molecular weight of 350.21 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-bromophenyl)ethoxy]carbamate is sourced from PubChem (CID 165437725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).