2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile

C19H19N3O2 — CID 46230837

IUPAC2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)OCCNc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIInChI=1S/C19H19N3O2/c1-13(2)23-10-9-21-16-6-4-15(5-7-16)19-22-17-11-14(12-20)3-8-18(17)24-19/h3-8,11,13,21H,9-10H2,1-2H3
InChIKeyRJXVBNHKGKWLNN-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.20
Rot. Bonds6

About 2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile

2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 46230837) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID46230837
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)OCCNc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIInChI=1S/C19H19N3O2/c1-13(2)23-10-9-21-16-6-4-15(5-7-16)19-22-17-11-14(12-20)3-8-18(17)24-19/h3-8,11,13,21H,9-10H2,1-2H3
InChIKeyRJXVBNHKGKWLNN-UHFFFAOYSA-N
XLogP4.20
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile (CID 46230837) is 2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile is CC(C)OCCNc1ccc(-c2nc3cc(C#N)ccc3o2)cc1.
What is the InChIKey of 2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is RJXVBNHKGKWLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13(2)23-10-9-21-16-6-4-15(5-7-16)19-22-17-11-14(12-20)3-8-18(17)24-19/h3-8,11,13,21H,9-10H2,1-2H3.
What are the key properties of 2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile?
2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-propan-2-yloxyethylamino)phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 46230837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).