3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine

C10H13N3O — CID 84663359

IUPAC3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine
SMILESCC(C)Nc1noc2cccc(N)c12
InChIInChI=1S/C10H13N3O/c1-6(2)12-10-9-7(11)4-3-5-8(9)14-13-10/h3-6H,11H2,1-2H3,(H,12,13)
InChIKeyOURKURAJZPSAML-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.23
Rot. Bonds2

About 3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine

3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine (PubChem CID 84663359) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine.

Molecular Properties

Compound Name3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine
PubChem CID84663359
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine
SMILESCC(C)Nc1noc2cccc(N)c12
InChIInChI=1S/C10H13N3O/c1-6(2)12-10-9-7(11)4-3-5-8(9)14-13-10/h3-6H,11H2,1-2H3,(H,12,13)
InChIKeyOURKURAJZPSAML-UHFFFAOYSA-N
XLogP2.23
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.23
H-Bond Donors ≤ 52
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 3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine?
The IUPAC name of 3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine (CID 84663359) is 3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine.
What is the SMILES notation for 3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine?
The canonical SMILES for 3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine is CC(C)Nc1noc2cccc(N)c12.
What is the InChIKey of 3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine?
The InChIKey is OURKURAJZPSAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-6(2)12-10-9-7(11)4-3-5-8(9)14-13-10/h3-6H,11H2,1-2H3,(H,12,13).
What are the key properties of 3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine?
3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine has a molecular weight of 191.23 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-propan-2-yl-1,2-benzoxazole-3,4-diamine is sourced from PubChem (CID 84663359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).