[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid

C13H18BrNO2 — CID 67120690

IUPAC[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
SMILESCN(C(=O)O)C(c1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)11(15(4)12(16)17)9-5-7-10(14)8-6-9/h5-8,11H,1-4H3,(H,16,17)
InChIKeyJQCSSQYBYPUGNC-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.15
Rot. Bonds2

About [1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid

[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid (PubChem CID 67120690) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
PubChem CID67120690
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
SMILESCN(C(=O)O)C(c1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)11(15(4)12(16)17)9-5-7-10(14)8-6-9/h5-8,11H,1-4H3,(H,16,17)
InChIKeyJQCSSQYBYPUGNC-UHFFFAOYSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[1-(4-aminophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67325875
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
methyl N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-N-methylcarbamate
CID 70937709
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
2-(4-bromophenyl)propyl-tert-butylcarbamic acid
CID 22996525
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
CID 67458288
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
1-(4-bromophenyl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 116914319
N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide
CID 176658829
3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908037
1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one
CID 139230299
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3,3-dimethylbutanamide
CID 103930283

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid?
The IUPAC name of [1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid (CID 67120690) is [1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid.
What is the SMILES notation for [1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid?
The canonical SMILES for [1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid is CN(C(=O)O)C(c1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of [1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid?
The InChIKey is JQCSSQYBYPUGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)11(15(4)12(16)17)9-5-7-10(14)8-6-9/h5-8,11H,1-4H3,(H,16,17).
What are the key properties of [1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid?
[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid has a molecular weight of 300.20 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid is sourced from PubChem (CID 67120690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).