2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline

C15H12Cl2N2O — CID 107676050

IUPAC2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline
SMILESNc1ccccc1CCc1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C15H12Cl2N2O/c16-10-7-11(17)15-13(8-10)19-14(20-15)6-5-9-3-1-2-4-12(9)18/h1-4,7-8H,5-6,18H2
InChIKeyMUDDQCYLNNNQPI-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.50
Rot. Bonds3

About 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline

2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline (PubChem CID 107676050) has the molecular formula C15H12Cl2N2O and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline
PubChem CID107676050
Molecular FormulaC15H12Cl2N2O
Molecular Weight307.18 g/mol
Exact Mass306.03
IUPAC Name2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline
SMILESNc1ccccc1CCc1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C15H12Cl2N2O/c16-10-7-11(17)15-13(8-10)19-14(20-15)6-5-9-3-1-2-4-12(9)18/h1-4,7-8H,5-6,18H2
InChIKeyMUDDQCYLNNNQPI-UHFFFAOYSA-N
XLogP4.50
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.50
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

5,7-dichloro-2-(4-chlorobutyl)-1,3-benzoxazole
CID 107676446
3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
CID 107676323
2-[2-(6-fluoro-1,3-benzoxazol-2-yl)ethyl]aniline
CID 107273857
5,7-dichloro-1,3-benzoxazol-2-amine
CID 46942325
5-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-ethylpentan-1-amine
CID 107676160
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 107676406
1-cyclopropyl-2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethanamine
CID 107676305
3-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 82231159
5,7-dichloro-2-(2-piperidin-4-yloxyethyl)-1,3-benzoxazole
CID 107676158
2-[2-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)ethyl]aniline
CID 107273867
5-fluoro-2-(2-phenylethyl)-1,3-benzoxazol-7-amine
CID 82095452
5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 736272

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline?
The IUPAC name of 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline (CID 107676050) is 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline.
What is the SMILES notation for 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline?
The canonical SMILES for 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline is Nc1ccccc1CCc1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline?
The InChIKey is MUDDQCYLNNNQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O/c16-10-7-11(17)15-13(8-10)19-14(20-15)6-5-9-3-1-2-4-12(9)18/h1-4,7-8H,5-6,18H2.
What are the key properties of 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline?
2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline has a molecular weight of 307.18 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]aniline is sourced from PubChem (CID 107676050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).