4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline

C20H14Cl2N2O — CID 50883317

IUPAC4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline
SMILESNc1c(Cl)cc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1Cl
InChIInChI=1S/C20H14Cl2N2O/c21-15-10-14(11-16(22)18(15)23)20-24-17-8-4-7-13(19(17)25-20)9-12-5-2-1-3-6-12/h1-8,10-11H,9,23H2
InChIKeyNJZBEVQGIQLRFJ-UHFFFAOYSA-N
MW369.25 g/mol
LogP5.97
Rot. Bonds3

About 4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline

4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline (PubChem CID 50883317) has the molecular formula C20H14Cl2N2O and a molecular weight of 369.25 g/mol. Its IUPAC name is 4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline.

Molecular Properties

Compound Name4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline
PubChem CID50883317
Molecular FormulaC20H14Cl2N2O
Molecular Weight369.25 g/mol
Exact Mass368.05
IUPAC Name4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline
SMILESNc1c(Cl)cc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1Cl
InChIInChI=1S/C20H14Cl2N2O/c21-15-10-14(11-16(22)18(15)23)20-24-17-8-4-7-13(19(17)25-20)9-12-5-2-1-3-6-12/h1-8,10-11H,9,23H2
InChIKeyNJZBEVQGIQLRFJ-UHFFFAOYSA-N
XLogP5.97
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.25
LogP ≤ 55.97
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-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline
CID 50883313
2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole
CID 101078184
[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 81433640
(2-benzyl-1,3-benzoxazol-7-yl)methanol
CID 76851596
3-benzyl-2-chloroquinoline
CID 14001237
2-[2-(7-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 81433835
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole
CID 50849649
7-(chloromethyl)-1,3-benzoxazol-2-amine
CID 119016516
7-methyl-2-(4-phenylphenyl)-1,3-benzoxazole
CID 15259011
2-(3,4-dichlorophenyl)-3,1-benzoxazin-4-one
CID 625977
8-benzyl-2-phenylchromen-4-one
CID 69123022
7-chloro-2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 94980359

Frequently Asked Questions

What is the IUPAC name of 4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline?
The IUPAC name of 4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline (CID 50883317) is 4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline.
What is the SMILES notation for 4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline?
The canonical SMILES for 4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline is Nc1c(Cl)cc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1Cl.
What is the InChIKey of 4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline?
The InChIKey is NJZBEVQGIQLRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O/c21-15-10-14(11-16(22)18(15)23)20-24-17-8-4-7-13(19(17)25-20)9-12-5-2-1-3-6-12/h1-8,10-11H,9,23H2.
What are the key properties of 4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline?
4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline has a molecular weight of 369.25 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline is sourced from PubChem (CID 50883317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).