[4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine

C19H24N2O4 — CID 110450153

IUPAC[4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESCOc1cccc(N2Cc3c(cc(OC)c(OC)c3OC)C2CN)c1
InChIInChI=1S/C19H24N2O4/c1-22-13-7-5-6-12(8-13)21-11-15-14(16(21)10-20)9-17(23-2)19(25-4)18(15)24-3/h5-9,16H,10-11,20H2,1-4H3
InChIKeyPDBLAEQIYNVJRJ-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.74
Rot. Bonds6

About [4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine

[4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 110450153) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID110450153
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESCOc1cccc(N2Cc3c(cc(OC)c(OC)c3OC)C2CN)c1
InChIInChI=1S/C19H24N2O4/c1-22-13-7-5-6-12(8-13)21-11-15-14(16(21)10-20)9-17(23-2)19(25-4)18(15)24-3/h5-9,16H,10-11,20H2,1-4H3
InChIKeyPDBLAEQIYNVJRJ-UHFFFAOYSA-N
XLogP2.74
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine (CID 110450153) is [4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine is COc1cccc(N2Cc3c(cc(OC)c(OC)c3OC)C2CN)c1.
What is the InChIKey of [4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is PDBLAEQIYNVJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-22-13-7-5-6-12(8-13)21-11-15-14(16(21)10-20)9-17(23-2)19(25-4)18(15)24-3/h5-9,16H,10-11,20H2,1-4H3.
What are the key properties of [4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine?
[4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 344.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6-trimethoxy-2-(3-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 110450153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).