tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate

C14H20BrFN2O2 — CID 103641380

IUPACtert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2O2/c1-14(2,3)20-13(19)18-7-6-17-9-10-4-5-12(16)11(15)8-10/h4-5,8,17H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyMUYSKNDRTNCKLB-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate (PubChem CID 103641380) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate
PubChem CID103641380
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Nametert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2O2/c1-14(2,3)20-13(19)18-7-6-17-9-10-4-5-12(16)11(15)8-10/h4-5,8,17H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyMUYSKNDRTNCKLB-UHFFFAOYSA-N
XLogP3.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-N-(tert-butoxycarbonyl)benzylamine
CID 7018300
tert-butyl N-[(4-bromophenyl)methyl]carbamate
CID 12453839
N-Benzyl-N'-boc-ethylenediamine
CID 10634443
tert-Butyl 3-bromobenzylcarbamate
CID 11033439
tert-butyl N-(1-(4-bromophenyl)ethyl)carbamate
CID 11983730
tert-butyl N-[2-(2-bromophenyl)ethyl]carbamate
CID 19433413
Methyl (3-bromobenzyl)carbamate
CID 12090302
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)ethyl]carbamate
CID 24688788
[2-(4-Bromo-phenyl)ethyl]-carbamic acid tert-butyl ester
CID 14221818
tert-butyl N-(2-amino-2-(2-fluorophenyl)ethyl)carbamate
CID 16244616
tert-butyl N-[2-amino-2-(4-fluorophenyl)ethyl]carbamate
CID 16244626
tert-Butyl 3-(3-bromophenyl)piperazine-1-carboxylate
CID 16740704

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate (CID 103641380) is tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1ccc(F)c(Br)c1.
What is the InChIKey of tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate?
The InChIKey is MUYSKNDRTNCKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-14(2,3)20-13(19)18-7-6-17-9-10-4-5-12(16)11(15)8-10/h4-5,8,17H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate has a molecular weight of 347.23 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 103641380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).