4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol

C26H22N8O2 — CID 27191099

IUPAC4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol
SMILESOc1ccc(N[C@H]([C@H](Nc2ccc(O)cc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H22N8O2/c35-19-13-9-17(10-14-19)27-25(33-23-7-3-1-5-21(23)29-31-33)26(28-18-11-15-20(36)16-12-18)34-24-8-4-2-6-22(24)30-32-34/h1-16,25-28,35-36H/t25-,26+
InChIKeyHTUZDGMOFBUZDT-WMPKNSHKSA-N
MW478.52 g/mol
LogP4.51
Rot. Bonds7

About 4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol

4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol (PubChem CID 27191099) has the molecular formula C26H22N8O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol.

Molecular Properties

Compound Name4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol
PubChem CID27191099
Molecular FormulaC26H22N8O2
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol
SMILESOc1ccc(N[C@H]([C@H](Nc2ccc(O)cc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H22N8O2/c35-19-13-9-17(10-14-19)27-25(33-23-7-3-1-5-21(23)29-31-33)26(28-18-11-15-20(36)16-12-18)34-24-8-4-2-6-22(24)30-32-34/h1-16,25-28,35-36H/t25-,26+
InChIKeyHTUZDGMOFBUZDT-WMPKNSHKSA-N
XLogP4.51
TPSA125.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(benzotriazol-1-yl)butyl]aniline
CID 14661999
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline
CID 3657048
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine
CID 3726579
N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline
CID 44890597
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine
CID 3767723
N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 10530945

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol?
The IUPAC name of 4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol (CID 27191099) is 4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol.
What is the SMILES notation for 4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol?
The canonical SMILES for 4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol is Oc1ccc(N[C@H]([C@H](Nc2ccc(O)cc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1.
What is the InChIKey of 4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol?
The InChIKey is HTUZDGMOFBUZDT-WMPKNSHKSA-N. The full InChI is InChI=1S/C26H22N8O2/c35-19-13-9-17(10-14-19)27-25(33-23-7-3-1-5-21(23)29-31-33)26(28-18-11-15-20(36)16-12-18)34-24-8-4-2-6-22(24)30-32-34/h1-16,25-28,35-36H/t25-,26+.
What are the key properties of 4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol?
4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol has a molecular weight of 478.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol is sourced from PubChem (CID 27191099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).