4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one

C14H18N2O3 — CID 115319311

IUPAC4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
SMILESCN(CCCN)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C14H18N2O3/c1-16(6-2-5-15)9-10-7-14(18)19-13-8-11(17)3-4-12(10)13/h3-4,7-8,17H,2,5-6,9,15H2,1H3
InChIKeyNAXHXIUSIFDAME-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.28
Rot. Bonds5

About 4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one

4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one (PubChem CID 115319311) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
PubChem CID115319311
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
SMILESCN(CCCN)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C14H18N2O3/c1-16(6-2-5-15)9-10-7-14(18)19-13-8-11(17)3-4-12(10)13/h3-4,7-8,17H,2,5-6,9,15H2,1H3
InChIKeyNAXHXIUSIFDAME-UHFFFAOYSA-N
XLogP1.28
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950
7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
CID 79390669
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 8767253
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
7-hydroxy-4-octylchromen-2-one
CID 139771377
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
(7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid
CID 118954351

Frequently Asked Questions

What is the IUPAC name of 4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one (CID 115319311) is 4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one is CN(CCCN)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one?
The InChIKey is NAXHXIUSIFDAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-16(6-2-5-15)9-10-7-14(18)19-13-8-11(17)3-4-12(10)13/h3-4,7-8,17H,2,5-6,9,15H2,1H3.
What are the key properties of 4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one?
4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 115319311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).