[6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine

C21H21N3O — CID 110450172

IUPAC[6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2cc(Oc3ccccc3)ccc2CN1Cc1cccnc1
InChIInChI=1S/C21H21N3O/c22-12-21-20-11-19(25-18-6-2-1-3-7-18)9-8-17(20)15-24(21)14-16-5-4-10-23-13-16/h1-11,13,21H,12,14-15,22H2
InChIKeyVEAQREQMCJPAKX-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.89
Rot. Bonds5

About [6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine

[6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 110450172) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is [6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID110450172
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name[6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2cc(Oc3ccccc3)ccc2CN1Cc1cccnc1
InChIInChI=1S/C21H21N3O/c22-12-21-20-11-19(25-18-6-2-1-3-7-18)9-8-17(20)15-24(21)14-16-5-4-10-23-13-16/h1-11,13,21H,12,14-15,22H2
InChIKeyVEAQREQMCJPAKX-UHFFFAOYSA-N
XLogP3.89
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine (CID 110450172) is [6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine is NCC1c2cc(Oc3ccccc3)ccc2CN1Cc1cccnc1.
What is the InChIKey of [6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is VEAQREQMCJPAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c22-12-21-20-11-19(25-18-6-2-1-3-7-18)9-8-17(20)15-24(21)14-16-5-4-10-23-13-16/h1-11,13,21H,12,14-15,22H2.
What are the key properties of [6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine?
[6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 331.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 110450172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).