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

C16H21NO3 — CID 60691685

IUPAC4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one
SMILESCCCN(CCO)Cc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C16H21NO3/c1-3-6-17(7-8-18)11-13-10-16(19)20-15-9-12(2)4-5-14(13)15/h4-5,9-10,18H,3,6-8,11H2,1-2H3
InChIKeyYMJKSNRPPBJLNK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.31
Rot. Bonds6

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

4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one (PubChem CID 60691685) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one
PubChem CID60691685
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one
SMILESCCCN(CCO)Cc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C16H21NO3/c1-3-6-17(7-8-18)11-13-10-16(19)20-15-9-12(2)4-5-14(13)15/h4-5,9-10,18H,3,6-8,11H2,1-2H3
InChIKeyYMJKSNRPPBJLNK-UHFFFAOYSA-N
XLogP2.31
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.31
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

7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
CID 60692198
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
4-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-6,7-dimethylchromen-2-one
CID 111436393
4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one
CID 55061028
6-ethyl-4-[[ethyl(2-hydroxyethyl)amino]methyl]chromen-2-one
CID 7198680
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 27205990
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 136513690
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
2-[(7-ethyl-2-oxochromen-4-yl)methyl-propylamino]-N-propylacetamide
CID 87018454

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one (CID 60691685) is 4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one is CCCN(CCO)Cc1cc(=O)oc2cc(C)ccc12.
What is the InChIKey of 4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one?
The InChIKey is YMJKSNRPPBJLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-6-17(7-8-18)11-13-10-16(19)20-15-9-12(2)4-5-14(13)15/h4-5,9-10,18H,3,6-8,11H2,1-2H3.
What are the key properties of 4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one?
4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 60691685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).