[3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone

C16H17NO5 — CID 15856191

IUPAC[3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(O)c(NC(CO)CO)c1O
InChIInChI=1S/C16H17NO5/c18-8-11(9-19)17-14-13(20)7-6-12(16(14)22)15(21)10-4-2-1-3-5-10/h1-7,11,17-20,22H,8-9H2
InChIKeyZUYQBSAPJSDHFS-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.09
Rot. Bonds6

About [3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone

[3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone (PubChem CID 15856191) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is [3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone
PubChem CID15856191
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name[3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(O)c(NC(CO)CO)c1O
InChIInChI=1S/C16H17NO5/c18-8-11(9-19)17-14-13(20)7-6-12(16(14)22)15(21)10-4-2-1-3-5-10/h1-7,11,17-20,22H,8-9H2
InChIKeyZUYQBSAPJSDHFS-UHFFFAOYSA-N
XLogP1.09
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone
CID 10870714
(3-amino-2,4-dihydroxyphenyl)-phenylmethanone;hydrochloride
CID 70538828
[2,3-dihydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone
CID 70472196
(3-fluoro-2-hydroxyphenyl)-phenylmethanone
CID 10512885
2-benzoyl-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 21190791
[2-(2,3-dihydroxypropyl)phenyl]-phenylmethanone
CID 174521590
(3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone
CID 166883614
3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 135589785
[2-hydroxy-4-(2-hydroxypropyl)phenyl]-phenylmethanone
CID 70252178
2,3-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673829
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 169082390

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone?
The IUPAC name of [3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone (CID 15856191) is [3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone.
What is the SMILES notation for [3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone?
The canonical SMILES for [3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(O)c(NC(CO)CO)c1O.
What is the InChIKey of [3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone?
The InChIKey is ZUYQBSAPJSDHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c18-8-11(9-19)17-14-13(20)7-6-12(16(14)22)15(21)10-4-2-1-3-5-10/h1-7,11,17-20,22H,8-9H2.
What are the key properties of [3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone?
[3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone has a molecular weight of 303.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone is sourced from PubChem (CID 15856191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).