8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one

C17H15NO6 — CID 142974313

IUPAC8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
SMILESCOc1c(O)c(CN)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIInChI=1S/C17H15NO6/c1-23-17-14(21)10(6-18)16-12(15(17)22)13(20)11(7-24-16)8-2-4-9(19)5-3-8/h2-5,7,19,21-22H,6,18H2,1H3
InChIKeySBFXEKOSVRXOBL-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.04
Rot. Bonds3

About 8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one

8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one (PubChem CID 142974313) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one.

Molecular Properties

Compound Name8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
PubChem CID142974313
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
SMILESCOc1c(O)c(CN)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIInChI=1S/C17H15NO6/c1-23-17-14(21)10(6-18)16-12(15(17)22)13(20)11(7-24-16)8-2-4-9(19)5-3-8/h2-5,7,19,21-22H,6,18H2,1H3
InChIKeySBFXEKOSVRXOBL-UHFFFAOYSA-N
XLogP2.04
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one?
The IUPAC name of 8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one (CID 142974313) is 8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one.
What is the SMILES notation for 8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one?
The canonical SMILES for 8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one is COc1c(O)c(CN)c2occ(-c3ccc(O)cc3)c(=O)c2c1O.
What is the InChIKey of 8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one?
The InChIKey is SBFXEKOSVRXOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-23-17-14(21)10(6-18)16-12(15(17)22)13(20)11(7-24-16)8-2-4-9(19)5-3-8/h2-5,7,19,21-22H,6,18H2,1H3.
What are the key properties of 8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one?
8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one has a molecular weight of 329.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one is sourced from PubChem (CID 142974313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).