3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one

C12H16BrNO2 — CID 117461043

IUPAC3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one
SMILESCOc1c(C)cc(C)c(Br)c1C(=O)CCN
InChIInChI=1S/C12H16BrNO2/c1-7-6-8(2)12(16-3)10(11(7)13)9(15)4-5-14/h6H,4-5,14H2,1-3H3
InChIKeySOSOBABBAQKTJU-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.61
Rot. Bonds4

About 3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one

3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one (PubChem CID 117461043) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one
PubChem CID117461043
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one
SMILESCOc1c(C)cc(C)c(Br)c1C(=O)CCN
InChIInChI=1S/C12H16BrNO2/c1-7-6-8(2)12(16-3)10(11(7)13)9(15)4-5-14/h6H,4-5,14H2,1-3H3
InChIKeySOSOBABBAQKTJU-UHFFFAOYSA-N
XLogP2.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one
CID 117464810
1-(2-bromo-6-methoxy-3,5-dimethylphenyl)-2-(methylamino)ethanone
CID 117460893
1-(2-bromo-6-methoxy-3,5-dimethylphenyl)ethanone
CID 84709029
3-amino-1-(2-bromo-5-methoxy-3-methylphenyl)propan-1-one
CID 84809538
lithium [3-(2,6-dimethoxy-3,5-dimethylphenyl)-3-oxopropyl]phosphanide
CID 141022821
3-amino-1-(2-bromo-3,5-dimethylphenyl)propan-1-one
CID 84805179
3-amino-1-(2-bromo-4,6-dimethylphenyl)propan-1-one
CID 84805177
3-amino-1-(2-bromo-3,4-dimethoxyphenyl)propan-1-one
CID 117464809
3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one
CID 117436956
3-amino-1-(3-bromo-2-fluoro-6-hydroxy-5-methoxyphenyl)propan-1-one
CID 117471471
(2,6-dimethoxy-3,5-dimethylphenyl)-ethylphosphanylmethanone
CID 87923708
4-(2-bromo-6-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 117461392

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one (CID 117461043) is 3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one is COc1c(C)cc(C)c(Br)c1C(=O)CCN.
What is the InChIKey of 3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one?
The InChIKey is SOSOBABBAQKTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7-6-8(2)12(16-3)10(11(7)13)9(15)4-5-14/h6H,4-5,14H2,1-3H3.
What are the key properties of 3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one?
3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one has a molecular weight of 286.17 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one is sourced from PubChem (CID 117461043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).