2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline

C19H13ClN2O — CID 146670605

IUPAC2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline
SMILESNc1ccccc1-c1cccc2oc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C19H13ClN2O/c20-13-10-8-12(9-11-13)19-22-18-15(5-3-7-17(18)23-19)14-4-1-2-6-16(14)21/h1-11H,21H2
InChIKeyKAINMLIPHNSFCD-UHFFFAOYSA-N
MW320.78 g/mol
LogP5.40
Rot. Bonds2

About 2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline

2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline (PubChem CID 146670605) has the molecular formula C19H13ClN2O and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline
PubChem CID146670605
Molecular FormulaC19H13ClN2O
Molecular Weight320.78 g/mol
Exact Mass320.07
IUPAC Name2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline
SMILESNc1ccccc1-c1cccc2oc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C19H13ClN2O/c20-13-10-8-12(9-11-13)19-22-18-15(5-3-7-17(18)23-19)14-4-1-2-6-16(14)21/h1-11H,21H2
InChIKeyKAINMLIPHNSFCD-UHFFFAOYSA-N
XLogP5.40
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.78
LogP ≤ 55.40
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

2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]aniline
CID 19876178
2-pyridin-4-yl-1,3-benzoxazol-4-amine
CID 79022529
4-(4-fluoro-1,3-benzoxazol-2-yl)aniline
CID 163367399
4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde
CID 87406468
2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine
CID 114018373
2-[2-[4-(2-hydroxyphenyl)-1,3-benzoxazol-2-yl]-1,3-benzoxazol-4-yl]phenol
CID 135975699
2-(4-chlorophenyl)-1,3-benzoxazin-4-one
CID 754553
2-[2-(2-hydroxyphenyl)-1,3-benzoxazol-4-yl]phenol
CID 135749803
4-chloro-2-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 114765012
2-(4-fluoro-3-methoxyphenyl)-1,3-benzoxazol-4-amine
CID 81284777
4-[4-[2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]phenyl]benzonitrile
CID 175190264
4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
CID 141349087

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline?
The IUPAC name of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline (CID 146670605) is 2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline is Nc1ccccc1-c1cccc2oc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline?
The InChIKey is KAINMLIPHNSFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O/c20-13-10-8-12(9-11-13)19-22-18-15(5-3-7-17(18)23-19)14-4-1-2-6-16(14)21/h1-11H,21H2.
What are the key properties of 2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline?
2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline has a molecular weight of 320.78 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline is sourced from PubChem (CID 146670605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).