tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate

C13H18BrNO2 — CID 155291914

IUPACtert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(Cc1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(4)9-10-7-5-6-8-11(10)14/h5-8H,9H2,1-4H3/i4D3
InChIKeyMDLGVFLVTMLPLA-GKOSEXJESA-N
MW303.21 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate

tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate (PubChem CID 155291914) has the molecular formula C13H18BrNO2 and a molecular weight of 303.21 g/mol. Its IUPAC name is tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
PubChem CID155291914
Molecular FormulaC13H18BrNO2
Molecular Weight303.21 g/mol
Exact Mass302.07
IUPAC Nametert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(Cc1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(4)9-10-7-5-6-8-11(10)14/h5-8H,9H2,1-4H3/i4D3
InChIKeyMDLGVFLVTMLPLA-GKOSEXJESA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
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1-[(2-bromophenyl)methyl]-1-methylurea
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(E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
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tert-butyl N-[(2-bromophenyl)methyl]-N-[(Z,3S)-hex-4-en-3-yl]carbamate
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tert-butyl N,N-bis(2-bromophenyl)carbamate
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N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
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N-[(2-bromophenyl)methyl]-1,1,1-trideuterio-N-(trideuteriomethyl)methanamine
CID 155291918
2-amino-N-[(2-bromophenyl)methyl]-N,3,3-trimethylbutanamide
CID 76895271
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbutanamide
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N-[(2-bromophenyl)methyl]-4-ethoxy-N-methylbutanamide
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CID 78964341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate?
The IUPAC name of tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate (CID 155291914) is tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate?
The canonical SMILES for tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate is [2H]C([2H])([2H])N(Cc1ccccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate?
The InChIKey is MDLGVFLVTMLPLA-GKOSEXJESA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(4)9-10-7-5-6-8-11(10)14/h5-8H,9H2,1-4H3/i4D3.
What are the key properties of tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate?
tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate has a molecular weight of 303.21 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 155291914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).