N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide

C14H20BrNO — CID 115194226

IUPACN-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide
SMILESCc1cc(C)c(C(C)(C)CNC(=O)Br)c(C)c1
InChIInChI=1S/C14H20BrNO/c1-9-6-10(2)12(11(3)7-9)14(4,5)8-16-13(15)17/h6-7H,8H2,1-5H3,(H,16,17)
InChIKeyVTUNFJHHQHAVBP-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.99
Rot. Bonds3

About N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide

N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide (PubChem CID 115194226) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide
PubChem CID115194226
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC NameN-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide
SMILESCc1cc(C)c(C(C)(C)CNC(=O)Br)c(C)c1
InChIInChI=1S/C14H20BrNO/c1-9-6-10(2)12(11(3)7-9)14(4,5)8-16-13(15)17/h6-7H,8H2,1-5H3,(H,16,17)
InChIKeyVTUNFJHHQHAVBP-UHFFFAOYSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.99
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-(2,4,6-trimethylphenyl)propyl]carbamic acid
CID 115171394
3-hydroxy-N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]propanamide
CID 115139516
2-(methylamino)-N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]acetamide
CID 115152174
1-[[2-methyl-2-(2,4,6-trimethylphenyl)propyl]amino]propan-2-one
CID 115235277
N-(bromomethyl)-2-methyl-2-(2,4,6-trimethylphenyl)propan-1-amine
CID 115262537
N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide
CID 115194297
2-methyl-1-N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]propane-1,2-diamine
CID 115136351
N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride
CID 115195188
1-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]-3-methylurea
CID 115169613
N'-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]methanediamine
CID 115226366
N-methyl-N'-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]ethane-1,2-diamine
CID 115196167
N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide
CID 115194279

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide?
The IUPAC name of N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide (CID 115194226) is N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide.
What is the SMILES notation for N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide?
The canonical SMILES for N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide is Cc1cc(C)c(C(C)(C)CNC(=O)Br)c(C)c1.
What is the InChIKey of N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide?
The InChIKey is VTUNFJHHQHAVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-9-6-10(2)12(11(3)7-9)14(4,5)8-16-13(15)17/h6-7H,8H2,1-5H3,(H,16,17).
What are the key properties of N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide?
N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide has a molecular weight of 298.22 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide is sourced from PubChem (CID 115194226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).