3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one

C19H21NO2 — CID 166442660

IUPAC3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one
SMILESCN(Cc1ccccc1)CC1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H21NO2/c1-19(14-20(2)13-15-8-4-3-5-9-15)12-16-10-6-7-11-17(16)18(21)22-19/h3-11H,12-14H2,1-2H3
InChIKeyALATWMBLGCTIFQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.29
Rot. Bonds4

About 3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one

3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one (PubChem CID 166442660) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one
PubChem CID166442660
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one
SMILESCN(Cc1ccccc1)CC1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H21NO2/c1-19(14-20(2)13-15-8-4-3-5-9-15)12-16-10-6-7-11-17(16)18(21)22-19/h3-11H,12-14H2,1-2H3
InChIKeyALATWMBLGCTIFQ-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one?
The IUPAC name of 3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one (CID 166442660) is 3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for 3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one?
The canonical SMILES for 3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one is CN(Cc1ccccc1)CC1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one?
The InChIKey is ALATWMBLGCTIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-19(14-20(2)13-15-8-4-3-5-9-15)12-16-10-6-7-11-17(16)18(21)22-19/h3-11H,12-14H2,1-2H3.
What are the key properties of 3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one?
3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one has a molecular weight of 295.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 166442660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).