7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one

C15H18BrNO3 — CID 60692198

IUPAC7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
SMILESCCCN(CCO)Cc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C15H18BrNO3/c1-2-5-17(6-7-18)10-11-8-15(19)20-14-9-12(16)3-4-13(11)14/h3-4,8-9,18H,2,5-7,10H2,1H3
InChIKeyCREXDGIBAJLYCO-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.76
Rot. Bonds6

About 7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one

7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one (PubChem CID 60692198) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
PubChem CID60692198
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
SMILESCCCN(CCO)Cc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C15H18BrNO3/c1-2-5-17(6-7-18)10-11-8-15(19)20-14-9-12(16)3-4-13(11)14/h3-4,8-9,18H,2,5-7,10H2,1H3
InChIKeyCREXDGIBAJLYCO-UHFFFAOYSA-N
XLogP2.76
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312
4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one
CID 60691685
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
7-bromo-4-pentylchromen-2-one
CID 87859021
6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one
CID 7198680
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 136513690
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
2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide
CID 87018454
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 7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one (CID 60692198) is 7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one is CCCN(CCO)Cc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of 7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one?
The InChIKey is CREXDGIBAJLYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-2-5-17(6-7-18)10-11-8-15(19)20-14-9-12(16)3-4-13(11)14/h3-4,8-9,18H,2,5-7,10H2,1H3.
What are the key properties of 7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one?
7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one has a molecular weight of 340.22 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one is sourced from PubChem (CID 60692198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).