6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one

C15H22BrNO3 — CID 103524296

IUPAC6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one
SMILESCOc1ccc(C(=O)CCC(C)CCN)c(OC)c1Br
InChIInChI=1S/C15H22BrNO3/c1-10(8-9-17)4-6-12(18)11-5-7-13(19-2)14(16)15(11)20-3/h5,7,10H,4,6,8-9,17H2,1-3H3
InChIKeySJVNJDDWQTVTRV-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.41
Rot. Bonds8

About 6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one

6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one (PubChem CID 103524296) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one.

Molecular Properties

Compound Name6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one
PubChem CID103524296
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one
SMILESCOc1ccc(C(=O)CCC(C)CCN)c(OC)c1Br
InChIInChI=1S/C15H22BrNO3/c1-10(8-9-17)4-6-12(18)11-5-7-13(19-2)14(16)15(11)20-3/h5,7,10H,4,6,8-9,17H2,1-3H3
InChIKeySJVNJDDWQTVTRV-UHFFFAOYSA-N
XLogP3.41
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(2-bromo-3,4-dimethoxyphenyl)propan-1-one
CID 117464809
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one
CID 103524399
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
3-amino-1-(3-bromo-2-fluoro-4-methoxyphenyl)propan-1-one
CID 117441624
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850
6-amino-1-(4-bromothiophen-3-yl)-4-methylhexan-1-one
CID 116581718
1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one
CID 103524254
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
CID 103523128
1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone
CID 103523048
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one?
The IUPAC name of 6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one (CID 103524296) is 6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one.
What is the SMILES notation for 6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one?
The canonical SMILES for 6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one is COc1ccc(C(=O)CCC(C)CCN)c(OC)c1Br.
What is the InChIKey of 6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one?
The InChIKey is SJVNJDDWQTVTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-10(8-9-17)4-6-12(18)11-5-7-13(19-2)14(16)15(11)20-3/h5,7,10H,4,6,8-9,17H2,1-3H3.
What are the key properties of 6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one?
6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one has a molecular weight of 344.25 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one is sourced from PubChem (CID 103524296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).