2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one

C17H17NO3 — CID 5422324

IUPAC2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one
SMILESCc1c(O)c(CN(C)C)cc2c1oc(=O)c1ccccc12
InChIInChI=1S/C17H17NO3/c1-10-15(19)11(9-18(2)3)8-14-12-6-4-5-7-13(12)17(20)21-16(10)14/h4-8,19H,9H2,1-3H3
InChIKeyMOGCSGUMZOTCPB-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.02
Rot. Bonds2

About 2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one

2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one (PubChem CID 5422324) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one
PubChem CID5422324
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one
SMILESCc1c(O)c(CN(C)C)cc2c1oc(=O)c1ccccc12
InChIInChI=1S/C17H17NO3/c1-10-15(19)11(9-18(2)3)8-14-12-6-4-5-7-13(12)17(20)21-16(10)14/h4-8,19H,9H2,1-3H3
InChIKeyMOGCSGUMZOTCPB-UHFFFAOYSA-N
XLogP3.02
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.02
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Dimefline
CID 3078
Calcein
CID 65079
3-hydroxy-4,10-dimethyl-6H-benzo[c]chromen-6-one
CID 10082995
3-hydroxy-4,7-dimethyl-6H-benzo[c]chromen-6-one
CID 10399376
O-Demethylbuchenavianine
CID 5352072
3-hydroxy-8,10-dimethyl-6H-benzo[c]chromen-6-one
CID 44408769
3-hydroxy-4-methyl-6H-benzo[c]chromen-6-one
CID 5348729
7-[3-(4-Dimethylcarbamoyl-3-methoxy-2-propyl-phenoxy)-propoxy]-8-propyl-chroman-2-carboxylic acid
CID 44379453
3-{3-[(Benzylmethylamino)methyl]phenyl}-7-methoxychromen-2-one
CID 44427468
8-[(diethylamino)methyl]-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one
CID 5348771
6-[[butyl(ethyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 5543668
Mls002704088
CID 5360358

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one?
The IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one (CID 5422324) is 2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one is Cc1c(O)c(CN(C)C)cc2c1oc(=O)c1ccccc12.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one?
The InChIKey is MOGCSGUMZOTCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-15(19)11(9-18(2)3)8-14-12-6-4-5-7-13(12)17(20)21-16(10)14/h4-8,19H,9H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one?
2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one has a molecular weight of 283.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-hydroxy-4-methylbenzo[c]chromen-6-one is sourced from PubChem (CID 5422324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).