[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid

C13H18BrNO2 — CID 68628751

IUPAC[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid
SMILESCc1ccc(Br)cc1C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-8-5-6-9(14)7-10(8)11(13(2,3)4)15-12(16)17/h5-7,11,15H,1-4H3,(H,16,17)
InChIKeyWNRATQJMTWRZSA-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.11
Rot. Bonds2

About [1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid

[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid (PubChem CID 68628751) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid
PubChem CID68628751
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid
SMILESCc1ccc(Br)cc1C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-8-5-6-9(14)7-10(8)11(13(2,3)4)15-12(16)17/h5-7,11,15H,1-4H3,(H,16,17)
InChIKeyWNRATQJMTWRZSA-UHFFFAOYSA-N
XLogP4.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-bromo-2-methylphenyl)-2-chloroacetic acid
CID 83554540
3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170825023
4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938329
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144938
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid
CID 116953935
methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate
CID 116860631
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
methyl 2-(5-bromo-2-methylphenyl)-2-(methylamino)acetate
CID 116857044
4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
CID 116940603
N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-2-methylbenzamide
CID 114208101
2-amino-N-(5-bromo-2-methylphenyl)-3,3-dimethylbutanamide
CID 76887238

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid (CID 68628751) is [1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid is Cc1ccc(Br)cc1C(NC(=O)O)C(C)(C)C.
What is the InChIKey of [1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid?
The InChIKey is WNRATQJMTWRZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8-5-6-9(14)7-10(8)11(13(2,3)4)15-12(16)17/h5-7,11,15H,1-4H3,(H,16,17).
What are the key properties of [1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid?
[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid has a molecular weight of 300.20 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 68628751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).