4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline

C16H16N2O — CID 772857

IUPAC4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline
SMILESCC(C)c1ccc2oc(-c3ccc(N)cc3)nc2c1
InChIInChI=1S/C16H16N2O/c1-10(2)12-5-8-15-14(9-12)18-16(19-15)11-3-6-13(17)7-4-11/h3-10H,17H2,1-2H3
InChIKeyFBVSYPIUCWRDNG-UHFFFAOYSA-N
MW252.32 g/mol
LogP4.20
Rot. Bonds2

About 4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline

4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline (PubChem CID 772857) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline
PubChem CID772857
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline
SMILESCC(C)c1ccc2oc(-c3ccc(N)cc3)nc2c1
InChIInChI=1S/C16H16N2O/c1-10(2)12-5-8-15-14(9-12)18-16(19-15)11-3-6-13(17)7-4-11/h3-10H,17H2,1-2H3
InChIKeyFBVSYPIUCWRDNG-UHFFFAOYSA-N
XLogP4.20
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 54.20
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 4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline (CID 772857) is 4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline is CC(C)c1ccc2oc(-c3ccc(N)cc3)nc2c1.
What is the InChIKey of 4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is FBVSYPIUCWRDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-10(2)12-5-8-15-14(9-12)18-16(19-15)11-3-6-13(17)7-4-11/h3-10H,17H2,1-2H3.
What are the key properties of 4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline?
4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 252.32 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propan-2-yl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 772857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).