N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine

C20H25NO — CID 12706487

IUPACN-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine
SMILESCN(CCC1(C)COCc2ccccc21)Cc1ccccc1
InChIInChI=1S/C20H25NO/c1-20(16-22-15-18-10-6-7-11-19(18)20)12-13-21(2)14-17-8-4-3-5-9-17/h3-11H,12-16H2,1-2H3
InChIKeyXITLGXIVAFTDJR-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.00
Rot. Bonds5

About N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine

N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine (PubChem CID 12706487) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine
PubChem CID12706487
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC NameN-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine
SMILESCN(CCC1(C)COCc2ccccc21)Cc1ccccc1
InChIInChI=1S/C20H25NO/c1-20(16-22-15-18-10-6-7-11-19(18)20)12-13-21(2)14-17-8-4-3-5-9-17/h3-11H,12-16H2,1-2H3
InChIKeyXITLGXIVAFTDJR-UHFFFAOYSA-N
XLogP4.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine?
The IUPAC name of N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine (CID 12706487) is N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine.
What is the SMILES notation for N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine?
The canonical SMILES for N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine is CN(CCC1(C)COCc2ccccc21)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine?
The InChIKey is XITLGXIVAFTDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c1-20(16-22-15-18-10-6-7-11-19(18)20)12-13-21(2)14-17-8-4-3-5-9-17/h3-11H,12-16H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine?
N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine has a molecular weight of 295.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine is sourced from PubChem (CID 12706487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).