4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline

C21H18N2O — CID 110827358

IUPAC4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline
SMILESCc1ccccc1CNc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H18N2O/c1-15-6-2-3-7-17(15)14-22-18-12-10-16(11-13-18)21-23-19-8-4-5-9-20(19)24-21/h2-13,22H,14H2,1H3
InChIKeyDSLXDJYBUJRHGN-UHFFFAOYSA-N
MW314.39 g/mol
LogP5.42
Rot. Bonds4

About 4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline

4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline (PubChem CID 110827358) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline
PubChem CID110827358
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline
SMILESCc1ccccc1CNc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H18N2O/c1-15-6-2-3-7-17(15)14-22-18-12-10-16(11-13-18)21-23-19-8-4-5-9-20(19)24-21/h2-13,22H,14H2,1H3
InChIKeyDSLXDJYBUJRHGN-UHFFFAOYSA-N
XLogP5.42
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.39
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 102345817
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2-methoxyphenyl)acetamide
CID 1331218
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 1026063
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
N-[(2-chlorophenyl)methyl]-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
CID 2996752
N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine
CID 170267058
1-(1-benzofuran-2-yl)-2-[4-(1,3-benzoxazol-2-yl)anilino]ethanone
CID 110828616
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 17099655
N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline
CID 56737121
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848128
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-ethenylaniline
CID 166918117

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline (CID 110827358) is 4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline is Cc1ccccc1CNc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline?
The InChIKey is DSLXDJYBUJRHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c1-15-6-2-3-7-17(15)14-22-18-12-10-16(11-13-18)21-23-19-8-4-5-9-20(19)24-21/h2-13,22H,14H2,1H3.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline?
4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline has a molecular weight of 314.39 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline is sourced from PubChem (CID 110827358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).