1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone

C16H16BrNO2 — CID 116604463

IUPAC1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2cccc(N)c2C)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-10-12(4-3-5-14(10)18)15(19)9-11-6-7-16(20-2)13(17)8-11/h3-8H,9,18H2,1-2H3
InChIKeyBNZAMZQIDZDYOK-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.77
Rot. Bonds4

About 1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone

1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone (PubChem CID 116604463) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
PubChem CID116604463
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2cccc(N)c2C)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-10-12(4-3-5-14(10)18)15(19)9-11-6-7-16(20-2)13(17)8-11/h3-8H,9,18H2,1-2H3
InChIKeyBNZAMZQIDZDYOK-UHFFFAOYSA-N
XLogP3.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-3-methoxyphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 107469003
1-(3-amino-2-methylphenyl)-2-(3,4-dimethylphenyl)ethanone
CID 116604407
2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-2-fluorophenyl)ethanone
CID 64713786
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 116604431
2-(3-bromo-4-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 114964675
2-(3-bromo-4-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81273091
2-(3-bromo-4-methoxyphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 114964656
1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 114329738
1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116604481
1-(4-bromo-2,5-dimethoxyphenyl)-2-(4-bromophenyl)ethanone
CID 105056472
1-(2-bromo-3,4-difluorophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 107538191

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone (CID 116604463) is 1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)c2cccc(N)c2C)cc1Br.
What is the InChIKey of 1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The InChIKey is BNZAMZQIDZDYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-12(4-3-5-14(10)18)15(19)9-11-6-7-16(20-2)13(17)8-11/h3-8H,9,18H2,1-2H3.
What are the key properties of 1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone has a molecular weight of 334.21 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone is sourced from PubChem (CID 116604463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).