2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol

C20H17N3O2 — CID 1226959

IUPAC2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol
SMILESCc1ccc2oc(-c3cc(NCc4cccnc4)ccc3O)nc2c1
InChIInChI=1S/C20H17N3O2/c1-13-4-7-19-17(9-13)23-20(25-19)16-10-15(5-6-18(16)24)22-12-14-3-2-8-21-11-14/h2-11,22,24H,12H2,1H3
InChIKeyOBRAKFYWILNCEM-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.52
Rot. Bonds4

About 2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol

2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol (PubChem CID 1226959) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol.

Molecular Properties

Compound Name2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol
PubChem CID1226959
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol
SMILESCc1ccc2oc(-c3cc(NCc4cccnc4)ccc3O)nc2c1
InChIInChI=1S/C20H17N3O2/c1-13-4-7-19-17(9-13)23-20(25-19)16-10-15(5-6-18(16)24)22-12-14-3-2-8-21-11-14/h2-11,22,24H,12H2,1H3
InChIKeyOBRAKFYWILNCEM-UHFFFAOYSA-N
XLogP4.52
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 136794414
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-3-carboxamide
CID 135700297
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-1,3-benzoxazol-5-amine
CID 882263
2-(2,4-dimethylphenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 135843357
2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 157482621
N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 137156664
2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 135625532
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-3-carboxamide
CID 1389021
4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline
CID 26779255
N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 645017
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 130446005

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol?
The IUPAC name of 2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol (CID 1226959) is 2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol.
What is the SMILES notation for 2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol?
The canonical SMILES for 2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol is Cc1ccc2oc(-c3cc(NCc4cccnc4)ccc3O)nc2c1.
What is the InChIKey of 2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol?
The InChIKey is OBRAKFYWILNCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-13-4-7-19-17(9-13)23-20(25-19)16-10-15(5-6-18(16)24)22-12-14-3-2-8-21-11-14/h2-11,22,24H,12H2,1H3.
What are the key properties of 2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol?
2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol has a molecular weight of 331.38 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyridin-3-ylmethylamino)phenol is sourced from PubChem (CID 1226959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).