1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone

C17H18BrNO2 — CID 116577782

IUPAC1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C17H18BrNO2/c1-21-17-7-6-15(18)10-14(17)11-16(20)13-4-2-12(3-5-13)8-9-19/h2-7,10H,8-9,11,19H2,1H3
InChIKeyJWJQORCMMIQRBA-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone

1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone (PubChem CID 116577782) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone
PubChem CID116577782
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C17H18BrNO2/c1-21-17-7-6-15(18)10-14(17)11-16(20)13-4-2-12(3-5-13)8-9-19/h2-7,10H,8-9,11,19H2,1H3
InChIKeyJWJQORCMMIQRBA-UHFFFAOYSA-N
XLogP3.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-aminoethyl)phenyl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 116577757
1-[4-(2-aminoethyl)phenyl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116577590
1-[4-(2-aminoethyl)phenyl]-2-(2-methoxyphenyl)ethanone
CID 116577781
4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
CID 116605589
2-(5-bromo-2-methoxyphenyl)-1-(4-bromo-3-methylphenyl)ethanone
CID 114964515
1-[4-(aminomethyl)phenyl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 116548317
1-(5-bromofuran-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 114964535
1-(2-amino-4-bromophenyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116591939
1-[4-(2-aminoethyl)phenyl]-2-(2-bromo-4-fluorophenyl)ethanone
CID 116577619
1-(4-bromophenyl)-2-(2-methoxyphenyl)ethanone
CID 43160435
2-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethylphenyl)ethanone
CID 114964594
2-(5-bromo-2-methoxyphenyl)-1-(2,4-difluorophenyl)ethanone
CID 63084863

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone (CID 116577782) is 1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone is COc1ccc(Br)cc1CC(=O)c1ccc(CCN)cc1.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone?
The InChIKey is JWJQORCMMIQRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-21-17-7-6-15(18)10-14(17)11-16(20)13-4-2-12(3-5-13)8-9-19/h2-7,10H,8-9,11,19H2,1H3.
What are the key properties of 1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone?
1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone has a molecular weight of 348.24 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone is sourced from PubChem (CID 116577782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).