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

C20H15ClN2O — CID 50883313

IUPAC4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline
SMILESNc1ccc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1Cl
InChIInChI=1S/C20H15ClN2O/c21-16-12-15(9-10-17(16)22)20-23-18-8-4-7-14(19(18)24-20)11-13-5-2-1-3-6-13/h1-10,12H,11,22H2
InChIKeyMASXJCHVDCUXPC-UHFFFAOYSA-N
MW334.81 g/mol
LogP5.32
Rot. Bonds3

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

4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline (PubChem CID 50883313) has the molecular formula C20H15ClN2O and a molecular weight of 334.81 g/mol. Its IUPAC name is 4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline.

Molecular Properties

Compound Name4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline
PubChem CID50883313
Molecular FormulaC20H15ClN2O
Molecular Weight334.81 g/mol
Exact Mass334.09
IUPAC Name4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline
SMILESNc1ccc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1Cl
InChIInChI=1S/C20H15ClN2O/c21-16-12-15(9-10-17(16)22)20-23-18-8-4-7-14(19(18)24-20)11-13-5-2-1-3-6-13/h1-10,12H,11,22H2
InChIKeyMASXJCHVDCUXPC-UHFFFAOYSA-N
XLogP5.32
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.81
LogP ≤ 55.32
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)-2,6-dichloroaniline
CID 50883317
[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 81433640
4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline
CID 50874428
4-(4-benzylphenyl)-2-chloroaniline
CID 107607804
2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole
CID 101078184
2-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81433223
2-(3,4-dichlorophenyl)-3,1-benzoxazin-4-one
CID 625977
2-[2-(7-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 81433835
(2-benzyl-1,3-benzoxazol-7-yl)methanol
CID 76851596
7-methyl-2-(4-phenylphenyl)-1,3-benzoxazole
CID 15259011
2-chloro-4-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 50874432
3-benzyl-2-chloroquinoline
CID 14001237

Frequently Asked Questions

What is the IUPAC name of 4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline?
The IUPAC name of 4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline (CID 50883313) is 4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline.
What is the SMILES notation for 4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline?
The canonical SMILES for 4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline is Nc1ccc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1Cl.
What is the InChIKey of 4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline?
The InChIKey is MASXJCHVDCUXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O/c21-16-12-15(9-10-17(16)22)20-23-18-8-4-7-14(19(18)24-20)11-13-5-2-1-3-6-13/h1-10,12H,11,22H2.
What are the key properties of 4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline?
4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline has a molecular weight of 334.81 g/mol, XLogP of 5.32, 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-chloroaniline is sourced from PubChem (CID 50883313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).