[3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone

C20H17NO3 — CID 10495864

IUPAC[3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(O)c(NCc2ccccc2)c1O
InChIInChI=1S/C20H17NO3/c22-17-12-11-16(19(23)15-9-5-2-6-10-15)20(24)18(17)21-13-14-7-3-1-4-8-14/h1-12,21-22,24H,13H2
InChIKeyBRMQCHMFBRFXFO-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.94
Rot. Bonds5

About [3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone

[3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone (PubChem CID 10495864) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is [3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone
PubChem CID10495864
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name[3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(O)c(NCc2ccccc2)c1O
InChIInChI=1S/C20H17NO3/c22-17-12-11-16(19(23)15-9-5-2-6-10-15)20(24)18(17)21-13-14-7-3-1-4-8-14/h1-12,21-22,24H,13H2
InChIKeyBRMQCHMFBRFXFO-UHFFFAOYSA-N
XLogP3.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone?
The IUPAC name of [3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone (CID 10495864) is [3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone.
What is the SMILES notation for [3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone?
The canonical SMILES for [3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(O)c(NCc2ccccc2)c1O.
What is the InChIKey of [3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone?
The InChIKey is BRMQCHMFBRFXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c22-17-12-11-16(19(23)15-9-5-2-6-10-15)20(24)18(17)21-13-14-7-3-1-4-8-14/h1-12,21-22,24H,13H2.
What are the key properties of [3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone?
[3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone has a molecular weight of 319.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylamino)-2,4-dihydroxyphenyl]-phenylmethanone is sourced from PubChem (CID 10495864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).