4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline

C21H26N2O — CID 6625054

IUPAC4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline
SMILESCc1ccc(NCc2cccc3c2CN(CC2CCCO2)C3)cc1
InChIInChI=1S/C21H26N2O/c1-16-7-9-19(10-8-16)22-12-17-4-2-5-18-13-23(15-21(17)18)14-20-6-3-11-24-20/h2,4-5,7-10,20,22H,3,6,11-15H2,1H3
InChIKeyKPCNQQFAIDQBRW-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.10
Rot. Bonds5

About 4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline

4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline (PubChem CID 6625054) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline
PubChem CID6625054
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline
SMILESCc1ccc(NCc2cccc3c2CN(CC2CCCO2)C3)cc1
InChIInChI=1S/C21H26N2O/c1-16-7-9-19(10-8-16)22-12-17-4-2-5-18-13-23(15-21(17)18)14-20-6-3-11-24-20/h2,4-5,7-10,20,22H,3,6,11-15H2,1H3
InChIKeyKPCNQQFAIDQBRW-UHFFFAOYSA-N
XLogP4.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline?
The IUPAC name of 4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline (CID 6625054) is 4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline.
What is the SMILES notation for 4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline?
The canonical SMILES for 4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline is Cc1ccc(NCc2cccc3c2CN(CC2CCCO2)C3)cc1.
What is the InChIKey of 4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline?
The InChIKey is KPCNQQFAIDQBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-16-7-9-19(10-8-16)22-12-17-4-2-5-18-13-23(15-21(17)18)14-20-6-3-11-24-20/h2,4-5,7-10,20,22H,3,6,11-15H2,1H3.
What are the key properties of 4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline?
4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline has a molecular weight of 322.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-4-yl]methyl]aniline is sourced from PubChem (CID 6625054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).