tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate

C14H21BrN2O2 — CID 112688171

IUPACtert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccccc1Br
InChIInChI=1S/C14H21BrN2O2/c1-14(2,3)19-13(18)17-9-8-16-10-11-6-4-5-7-12(11)15/h4-7,16H,8-10H2,1-3H3,(H,17,18)
InChIKeyIIFHJKHURMGLRJ-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate (PubChem CID 112688171) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate
PubChem CID112688171
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Nametert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccccc1Br
InChIInChI=1S/C14H21BrN2O2/c1-14(2,3)19-13(18)17-9-8-16-10-11-6-4-5-7-12(11)15/h4-7,16H,8-10H2,1-3H3,(H,17,18)
InChIKeyIIFHJKHURMGLRJ-UHFFFAOYSA-N
XLogP3.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.06
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

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tert-butyl N-((benzylcarbamoyl)methyl)carbamate
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tert-Butyl 3-bromobenzylcarbamate
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tert-butyl N-(1-(4-bromophenyl)ethyl)carbamate
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tert-butyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 15675183
tert-butyl N-(2-amino-1-phenylethyl)carbamate
CID 16740609
tert-butyl N-[2-(2-bromophenyl)ethyl]carbamate
CID 19433413
tert-Butyl 4-(bromomethyl)benzylcarbamate
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tert-butyl N-[(4-bromophenyl)methyl]-N-methylcarbamate
CID 59166082

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate (CID 112688171) is tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1ccccc1Br.
What is the InChIKey of tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate?
The InChIKey is IIFHJKHURMGLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-14(2,3)19-13(18)17-9-8-16-10-11-6-4-5-7-12(11)15/h4-7,16H,8-10H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate has a molecular weight of 329.24 g/mol, XLogP of 3.06, 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-[(2-bromophenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 112688171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).