tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate

C14H20BrClN2O2 — CID 103792851

IUPACtert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1cc(Br)ccc1Cl
InChIInChI=1S/C14H20BrClN2O2/c1-14(2,3)20-13(19)18-7-6-17-9-10-8-11(15)4-5-12(10)16/h4-5,8,17H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyZFYNJTXQQPUGJV-UHFFFAOYSA-N
MW363.68 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate (PubChem CID 103792851) has the molecular formula C14H20BrClN2O2 and a molecular weight of 363.68 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate
PubChem CID103792851
Molecular FormulaC14H20BrClN2O2
Molecular Weight363.68 g/mol
Exact Mass362.04
IUPAC Nametert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1cc(Br)ccc1Cl
InChIInChI=1S/C14H20BrClN2O2/c1-14(2,3)20-13(19)18-7-6-17-9-10-8-11(15)4-5-12(10)16/h4-5,8,17H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyZFYNJTXQQPUGJV-UHFFFAOYSA-N
XLogP3.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Amino-2-(3-bromo-phenyl)-ethyl]-carbamic acid tert-butyl ester
CID 71628811
tert-butyl N-[(3-bromo-5-chlorophenyl)methyl]carbamate
CID 130116119
tert-butyl N-[(3-bromo-4-chlorophenyl)methyl]carbamate
CID 163343313
tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate
CID 112688171
2-(Boc-amino)-2-(2-chlorophenyl)ethanamine
CID 59536931
N'-[(5-bromo-2-chlorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103102225
tert-butyl N-[2-amino-2-(4-bromo-3-chlorophenyl)ethyl]carbamate
CID 165663426
Tert-butyl (4-bromo-3-chlorobenzyl)carbamate
CID 57656516
tert-butyl N-[(5-bromo-3-chloro-2-fluorophenyl)methyl]carbamate
CID 68283623
[2-(2-Chloro-4-fluoro-benzylamino)-ethyl]-carbamic acid tert-butyl ester
CID 69154961
tert-butyl N-[2-[(3-bromo-4-fluorophenyl)methylamino]ethyl]carbamate
CID 103641380
tert-Butyl (4-bromo-2-chloro-5-fluorobenzyl)carbamate
CID 118139126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate (CID 103792851) is tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1cc(Br)ccc1Cl.
What is the InChIKey of tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate?
The InChIKey is ZFYNJTXQQPUGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O2/c1-14(2,3)20-13(19)18-7-6-17-9-10-8-11(15)4-5-12(10)16/h4-5,8,17H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate has a molecular weight of 363.68 g/mol, XLogP of 3.72, 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-[(5-bromo-2-chlorophenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 103792851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).