2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline

C20H16N2O — CID 10266812

IUPAC2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1N
InChIInChI=1S/C20H16N2O/c1-13-7-8-16(11-17(13)21)20-22-18-12-15(9-10-19(18)23-20)14-5-3-2-4-6-14/h2-12H,21H2,1H3
InChIKeyBVVKPLQVWYWHJC-UHFFFAOYSA-N
MW300.36 g/mol
LogP5.05
Rot. Bonds2

About 2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline

2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 10266812) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
PubChem CID10266812
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1N
InChIInChI=1S/C20H16N2O/c1-13-7-8-16(11-17(13)21)20-22-18-12-15(9-10-19(18)23-20)14-5-3-2-4-6-14/h2-12H,21H2,1H3
InChIKeyBVVKPLQVWYWHJC-UHFFFAOYSA-N
XLogP5.05
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.36
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
5-methyl-2-phenyl-1,3-benzoxazol-6-amine
CID 155036238
5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline
CID 40526857
2-(3,5-dichlorophenyl)-5-phenyl-1,3-benzoxazole
CID 91678574
5-(6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 63675449
2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole
CID 50850862
ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850714
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 95910793
5-phenyl-2-pyridin-2-yl-1,3-benzoxazole
CID 132598032
ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850782
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline (CID 10266812) is 2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline is Cc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1N.
What is the InChIKey of 2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is BVVKPLQVWYWHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O/c1-13-7-8-16(11-17(13)21)20-22-18-12-15(9-10-19(18)23-20)14-5-3-2-4-6-14/h2-12H,21H2,1H3.
What are the key properties of 2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline?
2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 300.36 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 10266812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).