methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate

C17H18BrNO3 — CID 129039275

IUPACmethyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(Br)ccc1COc1ccc(C)cc1C
InChIInChI=1S/C17H18BrNO3/c1-11-4-7-16(12(2)8-11)22-10-13-5-6-14(18)9-15(13)19-17(20)21-3/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyQMMRIERBUKTEAT-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.82
Rot. Bonds4

About methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate

methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate (PubChem CID 129039275) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
PubChem CID129039275
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Namemethyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(Br)ccc1COc1ccc(C)cc1C
InChIInChI=1S/C17H18BrNO3/c1-11-4-7-16(12(2)8-11)22-10-13-5-6-14(18)9-15(13)19-17(20)21-3/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyQMMRIERBUKTEAT-UHFFFAOYSA-N
XLogP4.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589168
S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129039729
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-propan-2-ylphenyl]carbamate
CID 129039211
difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-5-methoxyphenyl]carbamate
CID 129039832
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039770
N-[2-[(2,4-dimethylphenoxy)methyl]-5-iodophenyl]propanamide
CID 129039617
methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
CID 19168737
1-[(5-bromo-2-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 64763343
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]propanamide
CID 126587630
ethyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589055
3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide
CID 102774285
2-(4-bromo-2-methylphenoxy)-N-(2-methoxy-5-methylphenyl)acetamide
CID 1363313

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate?
The IUPAC name of methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate (CID 129039275) is methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate is COC(=O)Nc1cc(Br)ccc1COc1ccc(C)cc1C.
What is the InChIKey of methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate?
The InChIKey is QMMRIERBUKTEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-11-4-7-16(12(2)8-11)22-10-13-5-6-14(18)9-15(13)19-17(20)21-3/h4-9H,10H2,1-3H3,(H,19,20).
What are the key properties of methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate?
methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate has a molecular weight of 364.24 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate is sourced from PubChem (CID 129039275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).