4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol

C25H21N5O — CID 21093204

IUPAC4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol
SMILESOc1ccc(CNc2ccc(Nc3ccccc3)cc2)cc1-n1nc2ccccc2n1
InChIInChI=1S/C25H21N5O/c31-25-15-10-18(16-24(25)30-28-22-8-4-5-9-23(22)29-30)17-26-19-11-13-21(14-12-19)27-20-6-2-1-3-7-20/h1-16,26-27,31H,17H2
InChIKeyRLLQFNVMBOFQLG-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.48
Rot. Bonds6

About 4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol

4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol (PubChem CID 21093204) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is 4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol.

Molecular Properties

Compound Name4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol
PubChem CID21093204
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol
SMILESOc1ccc(CNc2ccc(Nc3ccccc3)cc2)cc1-n1nc2ccccc2n1
InChIInChI=1S/C25H21N5O/c31-25-15-10-18(16-24(25)30-28-22-8-4-5-9-23(22)29-30)17-26-19-11-13-21(14-12-19)27-20-6-2-1-3-7-20/h1-16,26-27,31H,17H2
InChIKeyRLLQFNVMBOFQLG-UHFFFAOYSA-N
XLogP5.48
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-2-yl)-4-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 20596233
[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
CID 139877706
4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole
CID 174354658
4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol
CID 69346723
N-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]prop-2-enamide
CID 139745783
2-(benzotriazol-2-yl)-4-methylphenol;ethane
CID 91212938
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
2-(benzotriazol-2-yl)phenol;ethane
CID 54470609
2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
CID 20588914
2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol
CID 102115443
2-(5-anilinobenzotriazol-2-yl)-6-tert-butyl-4-methylphenol
CID 155248900
2-amino-4-[(4-hydroxyanilino)methyl]phenol
CID 105487893

Frequently Asked Questions

What is the IUPAC name of 4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol?
The IUPAC name of 4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol (CID 21093204) is 4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol.
What is the SMILES notation for 4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol?
The canonical SMILES for 4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol is Oc1ccc(CNc2ccc(Nc3ccccc3)cc2)cc1-n1nc2ccccc2n1.
What is the InChIKey of 4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol?
The InChIKey is RLLQFNVMBOFQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O/c31-25-15-10-18(16-24(25)30-28-22-8-4-5-9-23(22)29-30)17-26-19-11-13-21(14-12-19)27-20-6-2-1-3-7-20/h1-16,26-27,31H,17H2.
What are the key properties of 4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol?
4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol has a molecular weight of 407.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol is sourced from PubChem (CID 21093204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).