2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine

C16H16N2O2 — CID 82346438

IUPAC2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine
SMILESCCOc1ccc(Cc2nc3c(N)cccc3o2)cc1
InChIInChI=1S/C16H16N2O2/c1-2-19-12-8-6-11(7-9-12)10-15-18-16-13(17)4-3-5-14(16)20-15/h3-9H,2,10,17H2,1H3
InChIKeyOLFXKNQXSXFYLV-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.40
Rot. Bonds4

About 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine

2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine (PubChem CID 82346438) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine
PubChem CID82346438
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine
SMILESCCOc1ccc(Cc2nc3c(N)cccc3o2)cc1
InChIInChI=1S/C16H16N2O2/c1-2-19-12-8-6-11(7-9-12)10-15-18-16-13(17)4-3-5-14(16)20-15/h3-9H,2,10,17H2,1H3
InChIKeyOLFXKNQXSXFYLV-UHFFFAOYSA-N
XLogP3.40
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine (CID 82346438) is 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine is CCOc1ccc(Cc2nc3c(N)cccc3o2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine?
The InChIKey is OLFXKNQXSXFYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-19-12-8-6-11(7-9-12)10-15-18-16-13(17)4-3-5-14(16)20-15/h3-9H,2,10,17H2,1H3.
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine?
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine has a molecular weight of 268.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 82346438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).