4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline

C21H22N2O — CID 59136500

IUPAC4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline
SMILESCCOc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C21H22N2O/c1-2-24-20-13-7-17(8-14-20)21(15-3-9-18(22)10-4-15)16-5-11-19(23)12-6-16/h3-14,21H,2,22-23H2,1H3
InChIKeyXXLWNNVSLNYWFH-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.43
Rot. Bonds5

About 4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline

4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline (PubChem CID 59136500) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline
PubChem CID59136500
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline
SMILESCCOc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C21H22N2O/c1-2-24-20-13-7-17(8-14-20)21(15-3-9-18(22)10-4-15)16-5-11-19(23)12-6-16/h3-14,21H,2,22-23H2,1H3
InChIKeyXXLWNNVSLNYWFH-UHFFFAOYSA-N
XLogP4.43
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline?
The IUPAC name of 4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline (CID 59136500) is 4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline?
The canonical SMILES for 4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline is CCOc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline?
The InChIKey is XXLWNNVSLNYWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-24-20-13-7-17(8-14-20)21(15-3-9-18(22)10-4-15)16-5-11-19(23)12-6-16/h3-14,21H,2,22-23H2,1H3.
What are the key properties of 4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline?
4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline has a molecular weight of 318.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline is sourced from PubChem (CID 59136500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).