benzyl N-(6-bromohexyl)carbamate

C14H20BrNO2 — CID 15222390

IUPACbenzyl N-(6-bromohexyl)carbamate
SMILESO=C(NCCCCCCBr)OCc1ccccc1
InChIInChI=1S/C14H20BrNO2/c15-10-6-1-2-7-11-16-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,17)
InChIKeyRXHBKEAMZCXXSJ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.87
Rot. Bonds8

About benzyl N-(6-bromohexyl)carbamate

benzyl N-(6-bromohexyl)carbamate (PubChem CID 15222390) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is benzyl N-(6-bromohexyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-bromohexyl)carbamate
PubChem CID15222390
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Namebenzyl N-(6-bromohexyl)carbamate
SMILESO=C(NCCCCCCBr)OCc1ccccc1
InChIInChI=1S/C14H20BrNO2/c15-10-6-1-2-7-11-16-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,17)
InChIKeyRXHBKEAMZCXXSJ-UHFFFAOYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-bromohexyl)carbamate?
The IUPAC name of benzyl N-(6-bromohexyl)carbamate (CID 15222390) is benzyl N-(6-bromohexyl)carbamate.
What is the SMILES notation for benzyl N-(6-bromohexyl)carbamate?
The canonical SMILES for benzyl N-(6-bromohexyl)carbamate is O=C(NCCCCCCBr)OCc1ccccc1.
What is the InChIKey of benzyl N-(6-bromohexyl)carbamate?
The InChIKey is RXHBKEAMZCXXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c15-10-6-1-2-7-11-16-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,17).
What are the key properties of benzyl N-(6-bromohexyl)carbamate?
benzyl N-(6-bromohexyl)carbamate has a molecular weight of 314.22 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-bromohexyl)carbamate is sourced from PubChem (CID 15222390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).