[3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate

C13H18BrNO2 — CID 170781413

IUPAC[3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate
SMILESCC(C)(C)C(Br)c1cccc(COC(N)=O)c1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)11(14)10-6-4-5-9(7-10)8-17-12(15)16/h4-7,11H,8H2,1-3H3,(H2,15,16)
InChIKeyJHOFLMFATDECDM-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.76
Rot. Bonds3

About [3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate

[3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate (PubChem CID 170781413) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate.

Molecular Properties

Compound Name[3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate
PubChem CID170781413
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name[3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate
SMILESCC(C)(C)C(Br)c1cccc(COC(N)=O)c1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)11(14)10-6-4-5-9(7-10)8-17-12(15)16/h4-7,11H,8H2,1-3H3,(H2,15,16)
InChIKeyJHOFLMFATDECDM-UHFFFAOYSA-N
XLogP3.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 113353141
[3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate
CID 58152767
benzyl carbamate;heptahydrochloride
CID 141351835
[3-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 23220275
[1-[3-(aminomethyl)phenyl]-2-methylpropyl] carbamate
CID 174531386
(3-bromophenyl)methyl 3-amino-3-methylbutanoate
CID 82824054
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
1-(1-bromoethyl)-3-(methoxymethyl)benzene
CID 174626315
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
ethyl 2-bromo-2-(3-propylphenyl)acetate
CID 142810872
benzyl 3,3,4-trimethylpentanoate
CID 162413973

Frequently Asked Questions

What is the IUPAC name of [3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate?
The IUPAC name of [3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate (CID 170781413) is [3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate.
What is the SMILES notation for [3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate?
The canonical SMILES for [3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate is CC(C)(C)C(Br)c1cccc(COC(N)=O)c1.
What is the InChIKey of [3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate?
The InChIKey is JHOFLMFATDECDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)11(14)10-6-4-5-9(7-10)8-17-12(15)16/h4-7,11H,8H2,1-3H3,(H2,15,16).
What are the key properties of [3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate?
[3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate has a molecular weight of 300.20 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-bromo-2,2-dimethylpropyl)phenyl]methyl carbamate is sourced from PubChem (CID 170781413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).