4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one

C20H20ClNO2 — CID 9251054

IUPAC4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)Cc3cccc(Cl)c3)c2cc1C
InChIInChI=1S/C20H20ClNO2/c1-13-7-18-16(10-20(23)24-19(18)8-14(13)2)12-22(3)11-15-5-4-6-17(21)9-15/h4-10H,11-12H2,1-3H3
InChIKeySCFPLFJSVOQFKG-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.70
Rot. Bonds4

About 4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one

4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 9251054) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
PubChem CID9251054
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)Cc3cccc(Cl)c3)c2cc1C
InChIInChI=1S/C20H20ClNO2/c1-13-7-18-16(10-20(23)24-19(18)8-14(13)2)12-22(3)11-15-5-4-6-17(21)9-15/h4-10H,11-12H2,1-3H3
InChIKeySCFPLFJSVOQFKG-UHFFFAOYSA-N
XLogP4.70
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
4-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]-7-methylchromen-2-one
CID 26388407
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-[[(4-ethylphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 27205990
6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one
CID 46801636
4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8747302
1-(3-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 22196363

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one (CID 9251054) is 4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CN(C)Cc3cccc(Cl)c3)c2cc1C.
What is the InChIKey of 4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is SCFPLFJSVOQFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-13-7-18-16(10-20(23)24-19(18)8-14(13)2)12-22(3)11-15-5-4-6-17(21)9-15/h4-10H,11-12H2,1-3H3.
What are the key properties of 4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one?
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 341.84 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 9251054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).