8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride

C13H16ClNO3 — CID 21159651

IUPAC8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride
SMILESCc1cc2ccc(O)c(CN(C)C)c2oc1=O.Cl
InChIInChI=1S/C13H15NO3.ClH/c1-8-6-9-4-5-11(15)10(7-14(2)3)12(9)17-13(8)16;/h4-6,15H,7H2,1-3H3;1H
InChIKeyAWHKLKRRLAGGBJ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.29
Rot. Bonds2

About 8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride

8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride (PubChem CID 21159651) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride
PubChem CID21159651
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride
SMILESCc1cc2ccc(O)c(CN(C)C)c2oc1=O.Cl
InChIInChI=1S/C13H15NO3.ClH/c1-8-6-9-4-5-11(15)10(7-14(2)3)12(9)17-13(8)16;/h4-6,15H,7H2,1-3H3;1H
InChIKeyAWHKLKRRLAGGBJ-UHFFFAOYSA-N
XLogP2.29
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 21159655
7-hydroxy-3,8-dimethylchromen-2-one
CID 5483179
7-hydroxy-3-methyl-8-(morpholin-4-ylmethyl)chromen-2-one;hydrochloride
CID 21159653
3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
CID 6236204
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6221763
(5-bromo-1-benzofuran-2-yl)-[4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone;hydrochloride
CID 3076959
8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5451317
8-[bis(2-chloroethyl)aminomethyl]-7-hydroxychromen-2-one
CID 5474575
3-(2-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one
CID 5407926
8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one
CID 23906466
1-[(dimethylamino)methyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol;hydrochloride
CID 3039902

Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride?
The IUPAC name of 8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride (CID 21159651) is 8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride.
What is the SMILES notation for 8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride?
The canonical SMILES for 8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride is Cc1cc2ccc(O)c(CN(C)C)c2oc1=O.Cl.
What is the InChIKey of 8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride?
The InChIKey is AWHKLKRRLAGGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.ClH/c1-8-6-9-4-5-11(15)10(7-14(2)3)12(9)17-13(8)16;/h4-6,15H,7H2,1-3H3;1H.
What are the key properties of 8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride?
8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride has a molecular weight of 269.73 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride is sourced from PubChem (CID 21159651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).