4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline

C22H21BrN4O2 — CID 167583845

IUPAC4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline
SMILESBrc1ccccn1.Nc1ccc(O)cc1.Nc1ccc(Oc2ccccn2)cc1
InChIInChI=1S/C11H10N2O.C6H7NO.C5H4BrN/c12-9-4-6-10(7-5-9)14-11-3-1-2-8-13-11;7-5-1-3-6(8)4-2-5;6-5-3-1-2-4-7-5/h1-8H,12H2;1-4,8H,7H2;1-4H
InChIKeyHNLHGCSUTDRWGU-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.27
Rot. Bonds2

About 4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline

4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline (PubChem CID 167583845) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline.

Molecular Properties

Compound Name4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline
PubChem CID167583845
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC Name4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline
SMILESBrc1ccccn1.Nc1ccc(O)cc1.Nc1ccc(Oc2ccccn2)cc1
InChIInChI=1S/C11H10N2O.C6H7NO.C5H4BrN/c12-9-4-6-10(7-5-9)14-11-3-1-2-8-13-11;7-5-1-3-6(8)4-2-5;6-5-3-1-2-4-7-5/h1-8H,12H2;1-4,8H,7H2;1-4H
InChIKeyHNLHGCSUTDRWGU-UHFFFAOYSA-N
XLogP5.27
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

7-pyridin-2-yloxynaphthalen-2-ol
CID 60870474
2-bromo(212C)pyridine
CID 126713665
(4-pyridin-2-yloxyphenyl)hydrazine
CID 69019793
ethane;2-phenoxypyridine
CID 90835857
magnesium;2-bromopyridine;dichloride
CID 174775023
4-[(5-bromo-2-pyridinyl)oxy]phenol
CID 12940619
2-(4-hydroxyphenyl)-N-methyl-N-(4-pyridin-2-yloxyphenyl)acetamide
CID 84588554
N-hydroxyethanimidoyl chloride;2-phenoxypyridine
CID 86612460
potassium;2-bromopyridine;hydride
CID 173115225
4-pyridin-2-yloxybenzenesulfonyl chloride;sulfurochloridic acid
CID 143039139
6-[4-[(5-amino-2-pyridinyl)oxy]phenoxy]pyridin-3-amine
CID 102449756
2-(3-bromo-5-fluorophenoxy)pyridine
CID 81332605

Frequently Asked Questions

What is the IUPAC name of 4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline?
The IUPAC name of 4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline (CID 167583845) is 4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline.
What is the SMILES notation for 4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline?
The canonical SMILES for 4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline is Brc1ccccn1.Nc1ccc(O)cc1.Nc1ccc(Oc2ccccn2)cc1.
What is the InChIKey of 4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline?
The InChIKey is HNLHGCSUTDRWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O.C6H7NO.C5H4BrN/c12-9-4-6-10(7-5-9)14-11-3-1-2-8-13-11;7-5-1-3-6(8)4-2-5;6-5-3-1-2-4-7-5/h1-8H,12H2;1-4,8H,7H2;1-4H.
What are the key properties of 4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline?
4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline has a molecular weight of 453.34 g/mol, XLogP of 5.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminophenol;2-bromopyridine;4-pyridin-2-yloxyaniline is sourced from PubChem (CID 167583845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).