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

C16H24BrNO3 — CID 62035204

IUPAC1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone
SMILESCCC(CC)N(CCO)CC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H24BrNO3/c1-4-13(5-2)18(8-9-19)11-15(20)12-6-7-16(21-3)14(17)10-12/h6-7,10,13,19H,4-5,8-9,11H2,1-3H3
InChIKeyCDCPYPNBIKLGBU-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.12
Rot. Bonds9

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

1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone (PubChem CID 62035204) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone
PubChem CID62035204
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone
SMILESCCC(CC)N(CCO)CC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H24BrNO3/c1-4-13(5-2)18(8-9-19)11-15(20)12-6-7-16(21-3)14(17)10-12/h6-7,10,13,19H,4-5,8-9,11H2,1-3H3
InChIKeyCDCPYPNBIKLGBU-UHFFFAOYSA-N
XLogP3.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone
CID 62029753
1-(3-bromo-4-methoxyphenyl)-2-[cyclopropyl(2-hydroxyethyl)amino]ethanone
CID 62030716
1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone
CID 107481321
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide
CID 63398339
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
CID 61025993
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
2-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680952
1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone
CID 114237489
1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone
CID 43799010

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone (CID 62035204) is 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone is CCC(CC)N(CCO)CC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone?
The InChIKey is CDCPYPNBIKLGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-4-13(5-2)18(8-9-19)11-15(20)12-6-7-16(21-3)14(17)10-12/h6-7,10,13,19H,4-5,8-9,11H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone?
1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone has a molecular weight of 358.28 g/mol, XLogP of 3.12, 9 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(pentan-3-yl)amino]ethanone is sourced from PubChem (CID 62035204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).