N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide

C14H20BrNO — CID 115194195

IUPACN-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide
SMILESCC(C)c1ccc(C(C)(C)CNC(=O)Br)cc1
InChIInChI=1S/C14H20BrNO/c1-10(2)11-5-7-12(8-6-11)14(3,4)9-16-13(15)17/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyHRQUODVLPZCDIK-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.19
Rot. Bonds4

About N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide

N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide (PubChem CID 115194195) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide
PubChem CID115194195
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC NameN-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide
SMILESCC(C)c1ccc(C(C)(C)CNC(=O)Br)cc1
InChIInChI=1S/C14H20BrNO/c1-10(2)11-5-7-12(8-6-11)14(3,4)9-16-13(15)17/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyHRQUODVLPZCDIK-UHFFFAOYSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamic acid
CID 115171362
[2-methyl-2-(4-propan-2-ylphenyl)propyl]urea
CID 115168740
N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide
CID 115194275
N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide
CID 115194217
1-(2-methyl-2-phenylpropyl)-3-(4-propan-2-ylphenyl)urea
CID 113213273
N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide
CID 115194297
N-[2-(4-butan-2-ylphenyl)-2-methylpropyl]-2-oxoacetamide
CID 115166817
N-[2-(3-fluorophenyl)-2-methylpropyl]carbamoyl bromide
CID 115194299
1-[2-methyl-2-(4-methylphenyl)propyl]-3-(2-methylpropyl)urea
CID 113214142
1-[2-(4-chlorophenyl)-2-methylpropyl]-3-propan-2-ylurea
CID 47307554
1-(4-bromo-2-methylbutan-2-yl)-4-propan-2-ylbenzene
CID 79837730
2-amino-N-[2-(4-bromophenyl)-2-methylpropyl]-2-phenylacetamide
CID 119295146

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide?
The IUPAC name of N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide (CID 115194195) is N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide.
What is the SMILES notation for N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide?
The canonical SMILES for N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide is CC(C)c1ccc(C(C)(C)CNC(=O)Br)cc1.
What is the InChIKey of N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide?
The InChIKey is HRQUODVLPZCDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10(2)11-5-7-12(8-6-11)14(3,4)9-16-13(15)17/h5-8,10H,9H2,1-4H3,(H,16,17).
What are the key properties of N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide?
N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide has a molecular weight of 298.22 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide is sourced from PubChem (CID 115194195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).