1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone

C19H23NO4 — CID 110447557

IUPAC1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)cc(-c2cccc(C(O)CCN)c2)c1OC
InChIInChI=1S/C19H23NO4/c1-12(21)15-10-16(19(24-3)18(11-15)23-2)13-5-4-6-14(9-13)17(22)7-8-20/h4-6,9-11,17,22H,7-8,20H2,1-3H3
InChIKeyXGQBJXIUOUWXPS-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.96
Rot. Bonds7

About 1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone

1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone (PubChem CID 110447557) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone
PubChem CID110447557
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)cc(-c2cccc(C(O)CCN)c2)c1OC
InChIInChI=1S/C19H23NO4/c1-12(21)15-10-16(19(24-3)18(11-15)23-2)13-5-4-6-14(9-13)17(22)7-8-20/h4-6,9-11,17,22H,7-8,20H2,1-3H3
InChIKeyXGQBJXIUOUWXPS-UHFFFAOYSA-N
XLogP2.96
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4-fluorophenyl]ethanone
CID 82542553
3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine
CID 82542986
1-(3,4-dimethoxy-5-quinolin-3-ylphenyl)ethanone
CID 110447723
1-[3-[4-(3-amino-1-hydroxypropyl)phenyl]-4-chlorophenyl]ethanone
CID 110447559
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598
3-amino-1-(4-chloro-3-methoxyphenyl)propan-1-ol
CID 84784431
1-[3-(3-fluorophenyl)-4-methoxyphenyl]ethanone
CID 82541241
1-[3-(1-acetyl-2,3-dihydroindol-5-yl)-4,5-dimethoxyphenyl]ethanone
CID 110447754
(1R)-3-amino-1-(4-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 96774274
1-[3-(4-methoxynaphthalen-1-yl)phenyl]ethanone
CID 61033105
2-(3,4-dimethoxy-5-phenylphenyl)ethanamine
CID 82038802
3-amino-1-[3-(3-methoxypropyl)phenyl]propan-1-ol
CID 42610605

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone (CID 110447557) is 1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone is COc1cc(C(C)=O)cc(-c2cccc(C(O)CCN)c2)c1OC.
What is the InChIKey of 1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone?
The InChIKey is XGQBJXIUOUWXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12(21)15-10-16(19(24-3)18(11-15)23-2)13-5-4-6-14(9-13)17(22)7-8-20/h4-6,9-11,17,22H,7-8,20H2,1-3H3.
What are the key properties of 1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone?
1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone has a molecular weight of 329.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4,5-dimethoxyphenyl]ethanone is sourced from PubChem (CID 110447557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).