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

C15H19NO3 — CID 55061028

IUPAC4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN(C)CC(C)O)cc(=O)oc2c1
InChIInChI=1S/C15H19NO3/c1-10-4-5-13-12(9-16(3)8-11(2)17)7-15(18)19-14(13)6-10/h4-7,11,17H,8-9H2,1-3H3
InChIKeyPCBIGTBAIWATHY-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.91
Rot. Bonds4

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

4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one (PubChem CID 55061028) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one
PubChem CID55061028
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN(C)CC(C)O)cc(=O)oc2c1
InChIInChI=1S/C15H19NO3/c1-10-4-5-13-12(9-16(3)8-11(2)17)7-15(18)19-14(13)6-10/h4-7,11,17H,8-9H2,1-3H3
InChIKeyPCBIGTBAIWATHY-UHFFFAOYSA-N
XLogP1.91
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.91
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-[[N-(2-hydroxypropyl)anilino]methyl]-7-methylchromen-2-one
CID 51132763
4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 27205990
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
1-[(2,5-dimethylphenyl)methyl-methylamino]propan-2-ol
CID 62333578
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
4-[[2-hydroxyethyl(propyl)amino]methyl]-7-methylchromen-2-one
CID 60691685
7-methyl-4-[[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]methyl]chromen-2-one
CID 25482662
4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one
CID 26388407
7-methyl-4-propan-2-ylchromen-2-one
CID 89182688
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one (CID 55061028) is 4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one is Cc1ccc2c(CN(C)CC(C)O)cc(=O)oc2c1.
What is the InChIKey of 4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one?
The InChIKey is PCBIGTBAIWATHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-4-5-13-12(9-16(3)8-11(2)17)7-15(18)19-14(13)6-10/h4-7,11,17H,8-9H2,1-3H3.
What are the key properties of 4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one?
4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one has a molecular weight of 261.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 55061028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).