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

C15H14N2O — CID 80502507

IUPAC3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline
SMILESNc1cccc(CCc2nc3ccccc3o2)c1
InChIInChI=1S/C15H14N2O/c16-12-5-3-4-11(10-12)8-9-15-17-13-6-1-2-7-14(13)18-15/h1-7,10H,8-9,16H2
InChIKeyDVLFZWKGGWRTFV-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.20
Rot. Bonds3

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

3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline (PubChem CID 80502507) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline
PubChem CID80502507
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline
SMILESNc1cccc(CCc2nc3ccccc3o2)c1
InChIInChI=1S/C15H14N2O/c16-12-5-3-4-11(10-12)8-9-15-17-13-6-1-2-7-14(13)18-15/h1-7,10H,8-9,16H2
InChIKeyDVLFZWKGGWRTFV-UHFFFAOYSA-N
XLogP3.20
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline?
The IUPAC name of 3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline (CID 80502507) is 3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline is Nc1cccc(CCc2nc3ccccc3o2)c1.
What is the InChIKey of 3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline?
The InChIKey is DVLFZWKGGWRTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c16-12-5-3-4-11(10-12)8-9-15-17-13-6-1-2-7-14(13)18-15/h1-7,10H,8-9,16H2.
What are the key properties of 3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline?
3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline has a molecular weight of 238.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline is sourced from PubChem (CID 80502507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).