3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline

C36H28N2O3 — CID 21260889

IUPAC3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline
SMILESNc1cccc(-c2cccc(Oc3ccccc3)c2-c2cccc(N)c2Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C36H28N2O3/c37-31-22-10-20-29(35(31)40-26-15-6-2-7-16-26)28-19-12-24-33(39-25-13-4-1-5-14-25)34(28)30-21-11-23-32(38)36(30)41-27-17-8-3-9-18-27/h1-24H,37-38H2
InChIKeyKISVRHLQUGJOBX-UHFFFAOYSA-N
MW536.63 g/mol
LogP9.56
Rot. Bonds8

About 3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline

3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline (PubChem CID 21260889) has the molecular formula C36H28N2O3 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline.

Molecular Properties

Compound Name3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline
PubChem CID21260889
Molecular FormulaC36H28N2O3
Molecular Weight536.63 g/mol
Exact Mass536.21
IUPAC Name3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline
SMILESNc1cccc(-c2cccc(Oc3ccccc3)c2-c2cccc(N)c2Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C36H28N2O3/c37-31-22-10-20-29(35(31)40-26-15-6-2-7-16-26)28-19-12-24-33(39-25-13-4-1-5-14-25)34(28)30-21-11-23-32(38)36(30)41-27-17-8-3-9-18-27/h1-24H,37-38H2
InChIKeyKISVRHLQUGJOBX-UHFFFAOYSA-N
XLogP9.56
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-3-phenylaniline
CID 68786698
3-(3-aminophenyl)-2-phenoxyaniline
CID 68785952
3-N-(3-amino-2-phenoxyphenyl)-2-phenoxybenzene-1,3-diamine
CID 139931817
2-methyl-3-phenoxyaniline;hydrochloride
CID 142758143
1,3-diphenoxy-2-phenylbenzene
CID 88611434
2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene
CID 172810146
2-[4-[3-(2-aminophenoxy)phenoxy]phenoxy]aniline
CID 22338470
2-amino-1-phenoxyanthracene-9,10-dione
CID 2847914
2,5-diphenoxybenzene-1,4-diamine
CID 139696987
3-amino-4-(2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
CID 142659308
2-amino-4-[2-(3-amino-4-hydroxyphenoxy)-3-phenylphenoxy]phenol
CID 129308077
1,4-bis(2-phenoxyphenyl)benzene
CID 57271203

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline?
The IUPAC name of 3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline (CID 21260889) is 3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline.
What is the SMILES notation for 3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline?
The canonical SMILES for 3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline is Nc1cccc(-c2cccc(Oc3ccccc3)c2-c2cccc(N)c2Oc2ccccc2)c1Oc1ccccc1.
What is the InChIKey of 3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline?
The InChIKey is KISVRHLQUGJOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O3/c37-31-22-10-20-29(35(31)40-26-15-6-2-7-16-26)28-19-12-24-33(39-25-13-4-1-5-14-25)34(28)30-21-11-23-32(38)36(30)41-27-17-8-3-9-18-27/h1-24H,37-38H2.
What are the key properties of 3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline?
3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline has a molecular weight of 536.63 g/mol, XLogP of 9.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-2-phenoxyphenyl)-3-phenoxyphenyl]-2-phenoxyaniline is sourced from PubChem (CID 21260889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).