2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide

C14H18BrNO2 — CID 154166022

IUPAC2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide
SMILESCc1cccc(C(C)(C)C)c1N(C=O)C(=O)CBr
InChIInChI=1S/C14H18BrNO2/c1-10-6-5-7-11(14(2,3)4)13(10)16(9-17)12(18)8-15/h5-7,9H,8H2,1-4H3
InChIKeyJAUUCQRVAOJLSZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.18
Rot. Bonds3

About 2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide

2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide (PubChem CID 154166022) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide.

Molecular Properties

Compound Name2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide
PubChem CID154166022
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide
SMILESCc1cccc(C(C)(C)C)c1N(C=O)C(=O)CBr
InChIInChI=1S/C14H18BrNO2/c1-10-6-5-7-11(14(2,3)4)13(10)16(9-17)12(18)8-15/h5-7,9H,8H2,1-4H3
InChIKeyJAUUCQRVAOJLSZ-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-tert-butyl-6-methoxyphenyl)-N-(methoxymethyl)acetamide
CID 21298999
N-(2,6-dimethylphenyl)-N-(hydrazinecarbonyl)formamide
CID 135563827
2-(2,3-dimethylphenyl)-2-hydroxypropanal
CID 66040528
1-tert-butyl-2-(2-tert-butyl-6-methylphenyl)-3-methylbenzene;ethane
CID 157489586
1-tert-butyl-2-methylbenzene;N,N-dimethylmethanamine;ethane
CID 157275483
2-bromo-N-(2-tert-butylphenyl)-N-(methoxymethyl)acetamide
CID 67892276
2-bromo-N-(2,3-dimethylphenyl)-N-methylacetamide
CID 10682477
2-tert-butyl-6-methylphenol
CID 16678
2-tert-butyl-6-[(N,2,6-trimethylanilino)methyl]phenol
CID 140654230
(2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene
CID 177153144
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
2-bromo-2-(2-methylphenyl)propanal
CID 87165825

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide?
The IUPAC name of 2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide (CID 154166022) is 2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide.
What is the SMILES notation for 2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide?
The canonical SMILES for 2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide is Cc1cccc(C(C)(C)C)c1N(C=O)C(=O)CBr.
What is the InChIKey of 2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide?
The InChIKey is JAUUCQRVAOJLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-6-5-7-11(14(2,3)4)13(10)16(9-17)12(18)8-15/h5-7,9H,8H2,1-4H3.
What are the key properties of 2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide?
2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide has a molecular weight of 312.21 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-formylacetamide is sourced from PubChem (CID 154166022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).