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

C16H16N2O2 — CID 833827

IUPAC4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol
SMILESCC(C)c1ccc2oc(-c3cc(N)ccc3O)nc2c1
InChIInChI=1S/C16H16N2O2/c1-9(2)10-3-6-15-13(7-10)18-16(20-15)12-8-11(17)4-5-14(12)19/h3-9,19H,17H2,1-2H3
InChIKeyKCMRQRBEYMBAAY-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.91
Rot. Bonds2

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

4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol (PubChem CID 833827) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol.

Molecular Properties

Compound Name4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol
PubChem CID833827
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol
SMILESCC(C)c1ccc2oc(-c3cc(N)ccc3O)nc2c1
InChIInChI=1S/C16H16N2O2/c1-9(2)10-3-6-15-13(7-10)18-16(20-15)12-8-11(17)4-5-14(12)19/h3-9,19H,17H2,1-2H3
InChIKeyKCMRQRBEYMBAAY-UHFFFAOYSA-N
XLogP3.91
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol?
The IUPAC name of 4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol (CID 833827) is 4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol.
What is the SMILES notation for 4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol?
The canonical SMILES for 4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol is CC(C)c1ccc2oc(-c3cc(N)ccc3O)nc2c1.
What is the InChIKey of 4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol?
The InChIKey is KCMRQRBEYMBAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-9(2)10-3-6-15-13(7-10)18-16(20-15)12-8-11(17)4-5-14(12)19/h3-9,19H,17H2,1-2H3.
What are the key properties of 4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol?
4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol has a molecular weight of 268.32 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol is sourced from PubChem (CID 833827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).