[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium

C14H22BrN2O2+ — CID 9001642

IUPAC[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium
SMILESCOc1ccc([C@H](C)[NH2+][C@@H](C)C(=O)N(C)C)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-9(16-10(2)14(18)17(3)4)11-6-7-13(19-5)12(15)8-11/h6-10,16H,1-5H3/p+1/t9-,10-/m0/s1
InChIKeyJJSPHEXNVQDFTC-UWVGGRQHSA-O
MW330.25 g/mol
LogP1.56
Rot. Bonds5

About [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium

[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium (PubChem CID 9001642) has the molecular formula C14H22BrN2O2+ and a molecular weight of 330.25 g/mol. Its IUPAC name is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium
PubChem CID9001642
Molecular FormulaC14H22BrN2O2+
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium
SMILESCOc1ccc([C@H](C)[NH2+][C@@H](C)C(=O)N(C)C)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-9(16-10(2)14(18)17(3)4)11-6-7-13(19-5)12(15)8-11/h6-10,16H,1-5H3/p+1/t9-,10-/m0/s1
InChIKeyJJSPHEXNVQDFTC-UWVGGRQHSA-O
XLogP1.56
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-2-chloro-N,N-dimethylacetamide
CID 62225534
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9001640
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908055
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
CID 44519211
2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid
CID 63688709
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]azanium
CID 9001573
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82307677

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium (CID 9001642) is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium is COc1ccc([C@H](C)[NH2+][C@@H](C)C(=O)N(C)C)cc1Br.
What is the InChIKey of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is JJSPHEXNVQDFTC-UWVGGRQHSA-O. The full InChI is InChI=1S/C14H21BrN2O2/c1-9(16-10(2)14(18)17(3)4)11-6-7-13(19-5)12(15)8-11/h6-10,16H,1-5H3/p+1/t9-,10-/m0/s1.
What are the key properties of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium?
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 330.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9001642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).