4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one

C14H16BrNO4 — CID 60686312

IUPAC4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
SMILESO=c1cc(CN(CCO)CCO)c2ccc(Br)cc2o1
InChIInChI=1S/C14H16BrNO4/c15-11-1-2-12-10(7-14(19)20-13(12)8-11)9-16(3-5-17)4-6-18/h1-2,7-8,17-18H,3-6,9H2
InChIKeyPIHRRUHXBVMIAU-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.34
Rot. Bonds6

About 4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one

4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one (PubChem CID 60686312) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one.

Molecular Properties

Compound Name4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
PubChem CID60686312
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
SMILESO=c1cc(CN(CCO)CCO)c2ccc(Br)cc2o1
InChIInChI=1S/C14H16BrNO4/c15-11-1-2-12-10(7-14(19)20-13(12)8-11)9-16(3-5-17)4-6-18/h1-2,7-8,17-18H,3-6,9H2
InChIKeyPIHRRUHXBVMIAU-UHFFFAOYSA-N
XLogP1.34
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-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

7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
CID 60692198
4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one
CID 60691685
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 136513690
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707
4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one
CID 111436393
4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one
CID 66186453
7-bromo-4-pentylchromen-2-one
CID 87859021
6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one
CID 7198680
7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one
CID 62399455
4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one
CID 79646049
7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one
CID 66104458

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one?
The IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one (CID 60686312) is 4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one.
What is the SMILES notation for 4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one?
The canonical SMILES for 4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one is O=c1cc(CN(CCO)CCO)c2ccc(Br)cc2o1.
What is the InChIKey of 4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one?
The InChIKey is PIHRRUHXBVMIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-11-1-2-12-10(7-14(19)20-13(12)8-11)9-16(3-5-17)4-6-18/h1-2,7-8,17-18H,3-6,9H2.
What are the key properties of 4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one?
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one has a molecular weight of 342.19 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one is sourced from PubChem (CID 60686312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).