4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline

C17H16N2O2 — CID 71343225

IUPAC4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2OC2c2nc3ccccc3o2)cc1
InChIInChI=1S/C17H16N2O2/c1-19(2)12-9-7-11(8-10-12)15-16(21-15)17-18-13-5-3-4-6-14(13)20-17/h3-10,15-16H,1-2H3
InChIKeyMWAVZIJYWACLRF-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.71
Rot. Bonds3

About 4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline

4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline (PubChem CID 71343225) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline
PubChem CID71343225
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2OC2c2nc3ccccc3o2)cc1
InChIInChI=1S/C17H16N2O2/c1-19(2)12-9-7-11(8-10-12)15-16(21-15)17-18-13-5-3-4-6-14(13)20-17/h3-10,15-16H,1-2H3
InChIKeyMWAVZIJYWACLRF-UHFFFAOYSA-N
XLogP3.71
TPSA41.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline (CID 71343225) is 4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2OC2c2nc3ccccc3o2)cc1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline?
The InChIKey is MWAVZIJYWACLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-19(2)12-9-7-11(8-10-12)15-16(21-15)17-18-13-5-3-4-6-14(13)20-17/h3-10,15-16H,1-2H3.
What are the key properties of 4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline?
4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline has a molecular weight of 280.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 71343225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).