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

C22H20N2O — CID 19644525

IUPAC3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline
SMILESCCc1ccc(CNc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C22H20N2O/c1-2-16-10-12-17(13-11-16)15-23-19-7-5-6-18(14-19)22-24-20-8-3-4-9-21(20)25-22/h3-14,23H,2,15H2,1H3
InChIKeyNYWNPXIEIIYGCI-UHFFFAOYSA-N
MW328.42 g/mol
LogP5.67
Rot. Bonds5

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

3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline (PubChem CID 19644525) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline
PubChem CID19644525
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline
SMILESCCc1ccc(CNc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C22H20N2O/c1-2-16-10-12-17(13-11-16)15-23-19-7-5-6-18(14-19)22-24-20-8-3-4-9-21(20)25-22/h3-14,23H,2,15H2,1H3
InChIKeyNYWNPXIEIIYGCI-UHFFFAOYSA-N
XLogP5.67
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-(5-ethyl-1,3-benzoxazol-2-yl)aniline
CID 91677714
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 17100843
(2R)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-phenylbutanamide
CID 2203697
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzamide
CID 1363898
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-4-carboxamide
CID 777133
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-ethylsulfanylbenzamide
CID 7579240
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dimethylphenyl)acetamide
CID 7596926
N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
CID 59228567
4-ethyl-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 15987513
N-[(4-ethylphenyl)methyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-5-amine
CID 50744385
4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline
CID 110827358

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline (CID 19644525) is 3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline is CCc1ccc(CNc2cccc(-c3nc4ccccc4o3)c2)cc1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline?
The InChIKey is NYWNPXIEIIYGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-2-16-10-12-17(13-11-16)15-23-19-7-5-6-18(14-19)22-24-20-8-3-4-9-21(20)25-22/h3-14,23H,2,15H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline?
3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline has a molecular weight of 328.42 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]aniline is sourced from PubChem (CID 19644525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).