4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline

C13H9ClN2O2 — CID 157046912

IUPAC4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline
SMILESNc1ccc(Oc2ccc3ocnc3c2)c(Cl)c1
InChIInChI=1S/C13H9ClN2O2/c14-10-5-8(15)1-3-12(10)18-9-2-4-13-11(6-9)16-7-17-13/h1-7H,15H2
InChIKeyWSGVGKZELKEALR-UHFFFAOYSA-N
MW260.68 g/mol
LogP3.86
Rot. Bonds2

About 4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline

4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline (PubChem CID 157046912) has the molecular formula C13H9ClN2O2 and a molecular weight of 260.68 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline.

Molecular Properties

Compound Name4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline
PubChem CID157046912
Molecular FormulaC13H9ClN2O2
Molecular Weight260.68 g/mol
Exact Mass260.04
IUPAC Name4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline
SMILESNc1ccc(Oc2ccc3ocnc3c2)c(Cl)c1
InChIInChI=1S/C13H9ClN2O2/c14-10-5-8(15)1-3-12(10)18-9-2-4-13-11(6-9)16-7-17-13/h1-7H,15H2
InChIKeyWSGVGKZELKEALR-UHFFFAOYSA-N
XLogP3.86
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1,3-benzoxazol-5-yloxy)propoxy]aniline
CID 117098234
3-chloro-4-quinolin-6-yloxyaniline
CID 13490789
methyl 2-(4-amino-2-chlorophenyl)-2-(1,3-benzoxazol-5-yl)acetate
CID 91051288
3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
3-chloro-4-(7-methoxyquinolin-4-yl)oxyaniline
CID 90017152
3-chloro-4-(6-methoxyquinazolin-4-yl)oxyaniline
CID 141106562
[4-(4-amino-2-chlorophenoxy)phenyl]methanol
CID 61229518
3-chloro-4-pyridin-3-yloxyaniline;dihydrochloride
CID 45075256
3-chloro-4-[(6-chloro-2-pyridinyl)oxy]aniline
CID 21391500
3-chloro-4-[3-(2-methylpropoxy)phenoxy]aniline
CID 68669239
3-chloro-4-quinolin-4-yloxyaniline
CID 61341550
1,3-benzoxazol-5-yl methanesulfonate
CID 110504385

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline?
The IUPAC name of 4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline (CID 157046912) is 4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline.
What is the SMILES notation for 4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline?
The canonical SMILES for 4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline is Nc1ccc(Oc2ccc3ocnc3c2)c(Cl)c1.
What is the InChIKey of 4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline?
The InChIKey is WSGVGKZELKEALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2/c14-10-5-8(15)1-3-12(10)18-9-2-4-13-11(6-9)16-7-17-13/h1-7H,15H2.
What are the key properties of 4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline?
4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline has a molecular weight of 260.68 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-5-yloxy)-3-chloroaniline is sourced from PubChem (CID 157046912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).