2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine

C13H13N3O — CID 137466924

IUPAC2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine
SMILESNc1cccc(C2Nc3cc(N)ccc3O2)c1
InChIInChI=1S/C13H13N3O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7,13,16H,14-15H2
InChIKeyMDHNPNBDYQYSJT-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.35
Rot. Bonds1

About 2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine

2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine (PubChem CID 137466924) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine
PubChem CID137466924
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine
SMILESNc1cccc(C2Nc3cc(N)ccc3O2)c1
InChIInChI=1S/C13H13N3O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7,13,16H,14-15H2
InChIKeyMDHNPNBDYQYSJT-UHFFFAOYSA-N
XLogP2.35
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.35
H-Bond Donors ≤ 53
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-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine (CID 137466924) is 2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine is Nc1cccc(C2Nc3cc(N)ccc3O2)c1.
What is the InChIKey of 2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine?
The InChIKey is MDHNPNBDYQYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7,13,16H,14-15H2.
What are the key properties of 2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine?
2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine has a molecular weight of 227.27 g/mol, XLogP of 2.35, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-2,3-dihydro-1,3-benzoxazol-5-amine is sourced from PubChem (CID 137466924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).