4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline

C22H20N2O2 — CID 91678619

IUPAC4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline
SMILESCc1cc2nc(-c3ccc(OCc4ccc(N)cc4)cc3)oc2cc1C
InChIInChI=1S/C22H20N2O2/c1-14-11-20-21(12-15(14)2)26-22(24-20)17-5-9-19(10-6-17)25-13-16-3-7-18(23)8-4-16/h3-12H,13,23H2,1-2H3
InChIKeyZWUDCBDNBAJVEH-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.27
Rot. Bonds4

About 4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline

4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline (PubChem CID 91678619) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline
PubChem CID91678619
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline
SMILESCc1cc2nc(-c3ccc(OCc4ccc(N)cc4)cc3)oc2cc1C
InChIInChI=1S/C22H20N2O2/c1-14-11-20-21(12-15(14)2)26-22(24-20)17-5-9-19(10-6-17)25-13-16-3-7-18(23)8-4-16/h3-12H,13,23H2,1-2H3
InChIKeyZWUDCBDNBAJVEH-UHFFFAOYSA-N
XLogP5.27
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 95910929
2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 91678637
5-methyl-2-(4-phenylmethoxyphenyl)-1,3-benzoxazole;2-methylpropane
CID 90914876
4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
CID 129018379
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-4-(2-methylpropoxy)benzamide
CID 17163567
4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline
CID 117098415
5-[(4-methylphenyl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 153469802
2-[4-[(4-ethenylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 58943106
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
2-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]ethanamine
CID 82304478
2-[4-(4-ethoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 102448915

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline?
The IUPAC name of 4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline (CID 91678619) is 4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline.
What is the SMILES notation for 4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline?
The canonical SMILES for 4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline is Cc1cc2nc(-c3ccc(OCc4ccc(N)cc4)cc3)oc2cc1C.
What is the InChIKey of 4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline?
The InChIKey is ZWUDCBDNBAJVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-14-11-20-21(12-15(14)2)26-22(24-20)17-5-9-19(10-6-17)25-13-16-3-7-18(23)8-4-16/h3-12H,13,23H2,1-2H3.
What are the key properties of 4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline?
4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline has a molecular weight of 344.41 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline is sourced from PubChem (CID 91678619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).