1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone

C14H20BrNO3 — CID 62029753

IUPAC1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(CCO)C(C)C)cc1Br
InChIInChI=1S/C14H20BrNO3/c1-10(2)16(6-7-17)9-13(18)11-4-5-14(19-3)12(15)8-11/h4-5,8,10,17H,6-7,9H2,1-3H3
InChIKeyRTTVQWWYQDFXCA-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.34
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone (PubChem CID 62029753) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone
PubChem CID62029753
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(CCO)C(C)C)cc1Br
InChIInChI=1S/C14H20BrNO3/c1-10(2)16(6-7-17)9-13(18)11-4-5-14(19-3)12(15)8-11/h4-5,8,10,17H,6-7,9H2,1-3H3
InChIKeyRTTVQWWYQDFXCA-UHFFFAOYSA-N
XLogP2.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone
CID 62035204
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1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone
CID 107481321
2-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
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2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-[2-hydroxyethyl(propan-2-yl)amino]-1-(4-propan-2-ylphenyl)ethanone
CID 62030140
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-4-methoxyphenyl]ethanone
CID 60691475
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 55155396
2-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
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CID 114237489

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone (CID 62029753) is 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone is COc1ccc(C(=O)CN(CCO)C(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone?
The InChIKey is RTTVQWWYQDFXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10(2)16(6-7-17)9-13(18)11-4-5-14(19-3)12(15)8-11/h4-5,8,10,17H,6-7,9H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone?
1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone has a molecular weight of 330.22 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone is sourced from PubChem (CID 62029753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).