3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol

C19H21NO3 — CID 122195514

IUPAC3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol
SMILESCC(C)NCc1cc2c(cc1O)OC=C(c1ccc(O)cc1)C2
InChIInChI=1S/C19H21NO3/c1-12(2)20-10-15-7-14-8-16(11-23-19(14)9-18(15)22)13-3-5-17(21)6-4-13/h3-7,9,11-12,20-22H,8,10H2,1-2H3
InChIKeyYRQLBXYZHPMWNI-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.57
Rot. Bonds4

About 3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol

3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol (PubChem CID 122195514) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol
PubChem CID122195514
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol
SMILESCC(C)NCc1cc2c(cc1O)OC=C(c1ccc(O)cc1)C2
InChIInChI=1S/C19H21NO3/c1-12(2)20-10-15-7-14-8-16(11-23-19(14)9-18(15)22)13-3-5-17(21)6-4-13/h3-7,9,11-12,20-22H,8,10H2,1-2H3
InChIKeyYRQLBXYZHPMWNI-UHFFFAOYSA-N
XLogP3.57
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol (CID 122195514) is 3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol is CC(C)NCc1cc2c(cc1O)OC=C(c1ccc(O)cc1)C2.
What is the InChIKey of 3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol?
The InChIKey is YRQLBXYZHPMWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12(2)20-10-15-7-14-8-16(11-23-19(14)9-18(15)22)13-3-5-17(21)6-4-13/h3-7,9,11-12,20-22H,8,10H2,1-2H3.
What are the key properties of 3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol?
3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol has a molecular weight of 311.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-6-[(propan-2-ylamino)methyl]-4H-chromen-7-ol is sourced from PubChem (CID 122195514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).