tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate

C14H20BrNO2 — CID 59239819

IUPACtert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(CBr)cc1
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)16-9-8-11-4-6-12(10-15)7-5-11/h4-7H,8-10H2,1-3H3,(H,16,17)
InChIKeyIBRSMNFKTXUPKS-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate (PubChem CID 59239819) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate
PubChem CID59239819
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Nametert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(CBr)cc1
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)16-9-8-11-4-6-12(10-15)7-5-11/h4-7H,8-10H2,1-3H3,(H,16,17)
InChIKeyIBRSMNFKTXUPKS-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate (CID 59239819) is tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(CBr)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate?
The InChIKey is IBRSMNFKTXUPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)16-9-8-11-4-6-12(10-15)7-5-11/h4-7H,8-10H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate has a molecular weight of 314.22 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 59239819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).