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

C16H25BrN2O2 — CID 162438476

IUPACtert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1ccccc1Br
InChIInChI=1S/C16H25BrN2O2/c1-16(2,3)21-15(20)19(5)11-10-18(4)12-13-8-6-7-9-14(13)17/h6-9H,10-12H2,1-5H3
InChIKeyQJOSCFMQLXUTFJ-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.75
Rot. Bonds5

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

tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 162438476) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID162438476
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Nametert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1ccccc1Br
InChIInChI=1S/C16H25BrN2O2/c1-16(2,3)21-15(20)19(5)11-10-18(4)12-13-8-6-7-9-14(13)17/h6-9H,10-12H2,1-5H3
InChIKeyQJOSCFMQLXUTFJ-UHFFFAOYSA-N
XLogP3.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
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tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
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tert-butyl N-[2-[[(Z)-3-(2-formylphenyl)prop-2-enyl]-methylamino]ethyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate (CID 162438476) is tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1ccccc1Br.
What is the InChIKey of tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is QJOSCFMQLXUTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-16(2,3)21-15(20)19(5)11-10-18(4)12-13-8-6-7-9-14(13)17/h6-9H,10-12H2,1-5H3.
What are the key properties of tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 357.29 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 162438476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).