4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one

C19H19NO4 — CID 136513690

IUPAC4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
SMILESO=c1cc(CN(CCO)Cc2ccccc2)c2ccc(O)cc2o1
InChIInChI=1S/C19H19NO4/c21-9-8-20(12-14-4-2-1-3-5-14)13-15-10-19(23)24-18-11-16(22)6-7-17(15)18/h1-7,10-11,21-22H,8-9,12-13H2
InChIKeyHXILFDKLSMSOPA-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.49
Rot. Bonds6

About 4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one

4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one (PubChem CID 136513690) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
PubChem CID136513690
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
SMILESO=c1cc(CN(CCO)Cc2ccccc2)c2ccc(O)cc2o1
InChIInChI=1S/C19H19NO4/c21-9-8-20(12-14-4-2-1-3-5-14)13-15-10-19(23)24-18-11-16(22)6-7-17(15)18/h1-7,10-11,21-22H,8-9,12-13H2
InChIKeyHXILFDKLSMSOPA-UHFFFAOYSA-N
XLogP2.49
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
4-[[bis(furan-2-ylmethyl)amino]methyl]-7-hydroxychromen-2-one
CID 8841578
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
(7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid
CID 118954351
4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one
CID 60691685
7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
CID 60692198
4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 115319311
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide
CID 35164721

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one (CID 136513690) is 4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one is O=c1cc(CN(CCO)Cc2ccccc2)c2ccc(O)cc2o1.
What is the InChIKey of 4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one?
The InChIKey is HXILFDKLSMSOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-9-8-20(12-14-4-2-1-3-5-14)13-15-10-19(23)24-18-11-16(22)6-7-17(15)18/h1-7,10-11,21-22H,8-9,12-13H2.
What are the key properties of 4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one?
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one has a molecular weight of 325.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 136513690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).