[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium

C19H24BrN2O2+ — CID 9001005

IUPAC[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@H](C)[NH2+]CC(=O)Nc2ccc(C)c(C)c2)cc1Br
InChIInChI=1S/C19H23BrN2O2/c1-12-5-7-16(9-13(12)2)22-19(23)11-21-14(3)15-6-8-18(24-4)17(20)10-15/h5-10,14,21H,11H2,1-4H3,(H,22,23)/p+1/t14-/m0/s1
InChIKeyCINXLKVVZIYRND-AWEZNQCLSA-O
MW392.32 g/mol
LogP3.34
Rot. Bonds6

About [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium

[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium (PubChem CID 9001005) has the molecular formula C19H24BrN2O2+ and a molecular weight of 392.32 g/mol. Its IUPAC name is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
PubChem CID9001005
Molecular FormulaC19H24BrN2O2+
Molecular Weight392.32 g/mol
Exact Mass391.10
IUPAC Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@H](C)[NH2+]CC(=O)Nc2ccc(C)c(C)c2)cc1Br
InChIInChI=1S/C19H23BrN2O2/c1-12-5-7-16(9-13(12)2)22-19(23)11-21-14(3)15-6-8-18(24-4)17(20)10-15/h5-10,14,21H,11H2,1-4H3,(H,22,23)/p+1/t14-/m0/s1
InChIKeyCINXLKVVZIYRND-AWEZNQCLSA-O
XLogP3.34
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9001081
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9000991
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9001171
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 9001740
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001137
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
CID 9001662
2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(3,4-dimethylphenyl)acetamide
CID 9001008
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9001162
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium
CID 9001304
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium
CID 9000998
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 9001761
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium
CID 9001450

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium (CID 9001005) is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium is COc1ccc([C@H](C)[NH2+]CC(=O)Nc2ccc(C)c(C)c2)cc1Br.
What is the InChIKey of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium?
The InChIKey is CINXLKVVZIYRND-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H23BrN2O2/c1-12-5-7-16(9-13(12)2)22-19(23)11-21-14(3)15-6-8-18(24-4)17(20)10-15/h5-10,14,21H,11H2,1-4H3,(H,22,23)/p+1/t14-/m0/s1.
What are the key properties of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium?
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium has a molecular weight of 392.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9001005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).