2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone

C14H19BrO2 — CID 82490218

IUPAC2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
SMILESCOc1c(C(=O)CBr)cc(C)cc1C(C)(C)C
InChIInChI=1S/C14H19BrO2/c1-9-6-10(12(16)8-15)13(17-5)11(7-9)14(2,3)4/h6-7H,8H2,1-5H3
InChIKeyNFSZEORMHUWHQU-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.88
Rot. Bonds3

About 2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone

2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone (PubChem CID 82490218) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
PubChem CID82490218
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
SMILESCOc1c(C(=O)CBr)cc(C)cc1C(C)(C)C
InChIInChI=1S/C14H19BrO2/c1-9-6-10(12(16)8-15)13(17-5)11(7-9)14(2,3)4/h6-7H,8H2,1-5H3
InChIKeyNFSZEORMHUWHQU-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
CID 82291654
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one
CID 82267890
2-bromo-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82630845
3-tert-butyl-N-[2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzamide
CID 110763107
methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551650
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethane-1,2-diol
CID 82292256
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile
CID 171027071
2-amino-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82623539
1-(4-acetylpiperazin-1-yl)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 110769579

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone (CID 82490218) is 2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone is COc1c(C(=O)CBr)cc(C)cc1C(C)(C)C.
What is the InChIKey of 2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone?
The InChIKey is NFSZEORMHUWHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-9-6-10(12(16)8-15)13(17-5)11(7-9)14(2,3)4/h6-7H,8H2,1-5H3.
What are the key properties of 2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone?
2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone has a molecular weight of 299.21 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 82490218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).