[2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine

C17H17ClN2O2 — CID 110449727

IUPAC[2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1c(Cl)ccc2c1CN(c1ccc3c(c1)OCO3)C2CN
InChIInChI=1S/C17H17ClN2O2/c1-10-13-8-20(15(7-19)12(13)3-4-14(10)18)11-2-5-16-17(6-11)22-9-21-16/h2-6,15H,7-9,19H2,1H3
InChIKeyIOVJCDYQQWBJFG-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.40
Rot. Bonds2

About [2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine

[2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 110449727) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID110449727
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name[2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1c(Cl)ccc2c1CN(c1ccc3c(c1)OCO3)C2CN
InChIInChI=1S/C17H17ClN2O2/c1-10-13-8-20(15(7-19)12(13)3-4-14(10)18)11-2-5-16-17(6-11)22-9-21-16/h2-6,15H,7-9,19H2,1H3
InChIKeyIOVJCDYQQWBJFG-UHFFFAOYSA-N
XLogP3.40
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine (CID 110449727) is [2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine is Cc1c(Cl)ccc2c1CN(c1ccc3c(c1)OCO3)C2CN.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is IOVJCDYQQWBJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-10-13-8-20(15(7-19)12(13)3-4-14(10)18)11-2-5-16-17(6-11)22-9-21-16/h2-6,15H,7-9,19H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
[2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 316.79 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-5-chloro-4-methyl-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 110449727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).