1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one

C21H20N2O2 — CID 71812048

IUPAC1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2cc(N)ccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C21H20N2O2/c1-13-20-16(8-5-9-18(20)24)21(23-13)17-12-14(22)10-11-19(17)25-15-6-3-2-4-7-15/h2-4,6-7,10-12,23H,5,8-9,22H2,1H3
InChIKeyWEJMCQNBCYFALA-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.88
Rot. Bonds3

About 1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one

1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one (PubChem CID 71812048) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one.

Molecular Properties

Compound Name1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one
PubChem CID71812048
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2cc(N)ccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C21H20N2O2/c1-13-20-16(8-5-9-18(20)24)21(23-13)17-12-14(22)10-11-19(17)25-15-6-3-2-4-7-15/h2-4,6-7,10-12,23H,5,8-9,22H2,1H3
InChIKeyWEJMCQNBCYFALA-UHFFFAOYSA-N
XLogP4.88
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
The IUPAC name of 1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one (CID 71812048) is 1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one.
What is the SMILES notation for 1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
The canonical SMILES for 1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one is Cc1[nH]c(-c2cc(N)ccc2Oc2ccccc2)c2c1C(=O)CCC2.
What is the InChIKey of 1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
The InChIKey is WEJMCQNBCYFALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-13-20-16(8-5-9-18(20)24)21(23-13)17-12-14(22)10-11-19(17)25-15-6-3-2-4-7-15/h2-4,6-7,10-12,23H,5,8-9,22H2,1H3.
What are the key properties of 1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one?
1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one has a molecular weight of 332.40 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydroisoindol-4-one is sourced from PubChem (CID 71812048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).