[2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone

C16H17NO4 — CID 15856190

IUPAC[2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone
SMILESCC(CO)Nc1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C16H17NO4/c1-10(9-18)17-14-13(19)8-7-12(16(14)21)15(20)11-5-3-2-4-6-11/h2-8,10,17-19,21H,9H2,1H3
InChIKeyXQLBOEVMZGGEIV-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.12
Rot. Bonds5

About [2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone

[2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone (PubChem CID 15856190) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is [2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone
PubChem CID15856190
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name[2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone
SMILESCC(CO)Nc1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C16H17NO4/c1-10(9-18)17-14-13(19)8-7-12(16(14)21)15(20)11-5-3-2-4-6-11/h2-8,10,17-19,21H,9H2,1H3
InChIKeyXQLBOEVMZGGEIV-UHFFFAOYSA-N
XLogP2.12
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Lopac-F-9552
CID 6603854
[2,4-Dihydroxy-3-(propan-2-ylamino)phenyl]-phenylmethanone
CID 9970405
[3-(1,3-Dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone
CID 15856191
Methanone, (3-amino-2,4-dihydroxyphenyl)phenyl-
CID 11075186
[2,4-Dihydroxy-3-(propylamino)phenyl]-phenylmethanone
CID 10084552
5,7-Dihydroxy-2-phenyl-6-(propylamino)chromen-4-one
CID 10244935
5,7-Dihydroxy-2-phenyl-6-(propan-2-ylamino)chromen-4-one
CID 10335613
5,7-Dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one
CID 10472357
[3-(Benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone
CID 10495864
[2,4-Dihydroxy-3-(2-hydroxyethylamino)phenyl]-phenylmethanone
CID 11780692
[2,4-Dihydroxy-3-(3-methylbutylamino)phenyl]-phenylmethanone
CID 15424264
[2-Hydroxy-4-methoxy-3-(propan-2-ylamino)phenyl]-phenylmethanone
CID 44330873

Frequently Asked Questions

What is the IUPAC name of [2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone?
The IUPAC name of [2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone (CID 15856190) is [2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone.
What is the SMILES notation for [2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone?
The canonical SMILES for [2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone is CC(CO)Nc1c(O)ccc(C(=O)c2ccccc2)c1O.
What is the InChIKey of [2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone?
The InChIKey is XQLBOEVMZGGEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10(9-18)17-14-13(19)8-7-12(16(14)21)15(20)11-5-3-2-4-6-11/h2-8,10,17-19,21H,9H2,1H3.
What are the key properties of [2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone?
[2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone has a molecular weight of 287.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dihydroxy-3-(1-hydroxypropan-2-ylamino)phenyl]-phenylmethanone is sourced from PubChem (CID 15856190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).