2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone

C12H16BrNO2 — CID 117461159

IUPAC2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone
SMILESCOc1c(C(=O)CN)cc(Br)cc1C(C)C
InChIInChI=1S/C12H16BrNO2/c1-7(2)9-4-8(13)5-10(11(15)6-14)12(9)16-3/h4-5,7H,6,14H2,1-3H3
InChIKeyBQPITSNXYULCRZ-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.72
Rot. Bonds4

About 2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone

2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone (PubChem CID 117461159) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone
PubChem CID117461159
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone
SMILESCOc1c(C(=O)CN)cc(Br)cc1C(C)C
InChIInChI=1S/C12H16BrNO2/c1-7(2)9-4-8(13)5-10(11(15)6-14)12(9)16-3/h4-5,7H,6,14H2,1-3H3
InChIKeyBQPITSNXYULCRZ-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82623539
2-amino-1-(5-bromo-2-cyclobutyloxy-3-methoxyphenyl)ethanone
CID 117499384
1-[5-bromo-3-(difluoromethyl)-2-methoxyphenyl]ethanone
CID 131568665
2-amino-1-(2-chloro-5,6-dimethoxy-3-propan-2-ylphenyl)ethanone
CID 117432238
3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
CID 117471394
2-amino-1-(3-bromo-5-methoxyphenyl)ethanone
CID 83720839
1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)cyclopropan-1-amine
CID 84812947
3,5-dibromo-2-methoxybenzamide
CID 28665425
2-amino-1-(5-chloro-2-hydroxy-3-methoxy-4-methylphenyl)ethanone
CID 84693050
2-amino-1-(5-chloro-3-methoxy-2-propan-2-ylphenyl)ethanone
CID 84702895
4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal
CID 14431137
2-amino-1-(2-chloro-3-methoxy-5-propan-2-ylphenyl)ethanone
CID 117356480

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone (CID 117461159) is 2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone is COc1c(C(=O)CN)cc(Br)cc1C(C)C.
What is the InChIKey of 2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone?
The InChIKey is BQPITSNXYULCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7(2)9-4-8(13)5-10(11(15)6-14)12(9)16-3/h4-5,7H,6,14H2,1-3H3.
What are the key properties of 2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone?
2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone has a molecular weight of 286.17 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 117461159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).