2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C17H21NO3 — CID 23746379

IUPAC2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(O)c(CN(C)C)cc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C17H21NO3/c1-10-15(19)11(9-18(2)3)8-14-12-6-4-5-7-13(12)17(20)21-16(10)14/h8,19H,4-7,9H2,1-3H3
InChIKeyOPEZLKSXGURQFU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.75
Rot. Bonds2

About 2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 23746379) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID23746379
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(O)c(CN(C)C)cc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C17H21NO3/c1-10-15(19)11(9-18(2)3)8-14-12-6-4-5-7-13(12)17(20)21-16(10)14/h8,19H,4-7,9H2,1-3H3
InChIKeyOPEZLKSXGURQFU-UHFFFAOYSA-N
XLogP2.75
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 23746379) is 2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is Cc1c(O)c(CN(C)C)cc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is OPEZLKSXGURQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-10-15(19)11(9-18(2)3)8-14-12-6-4-5-7-13(12)17(20)21-16(10)14/h8,19H,4-7,9H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 287.36 g/mol, XLogP of 2.75, 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-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 23746379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).