2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine

C15H15N3O — CID 765856

IUPAC2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc(CCc2nc3cc(N)ccc3o2)cc1
InChIInChI=1S/C15H15N3O/c16-11-4-1-10(2-5-11)3-8-15-18-13-9-12(17)6-7-14(13)19-15/h1-2,4-7,9H,3,8,16-17H2
InChIKeyFRQHRMYHNCCGGV-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.78
Rot. Bonds3

About 2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine

2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine (PubChem CID 765856) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine
PubChem CID765856
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc(CCc2nc3cc(N)ccc3o2)cc1
InChIInChI=1S/C15H15N3O/c16-11-4-1-10(2-5-11)3-8-15-18-13-9-12(17)6-7-14(13)19-15/h1-2,4-7,9H,3,8,16-17H2
InChIKeyFRQHRMYHNCCGGV-UHFFFAOYSA-N
XLogP2.78
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine (CID 765856) is 2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine is Nc1ccc(CCc2nc3cc(N)ccc3o2)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine?
The InChIKey is FRQHRMYHNCCGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c16-11-4-1-10(2-5-11)3-8-15-18-13-9-12(17)6-7-14(13)19-15/h1-2,4-7,9H,3,8,16-17H2.
What are the key properties of 2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine?
2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine has a molecular weight of 253.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 765856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).