2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine

C12H15N3O — CID 79885238

IUPAC2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine
SMILESCC(Nc1nc2cc(N)ccc2o1)C1CC1
InChIInChI=1S/C12H15N3O/c1-7(8-2-3-8)14-12-15-10-6-9(13)4-5-11(10)16-12/h4-8H,2-3,13H2,1H3,(H,14,15)
InChIKeyJUNRXTSIZWUXKK-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.62
Rot. Bonds3

About 2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine

2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79885238) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79885238
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine
SMILESCC(Nc1nc2cc(N)ccc2o1)C1CC1
InChIInChI=1S/C12H15N3O/c1-7(8-2-3-8)14-12-15-10-6-9(13)4-5-11(10)16-12/h4-8H,2-3,13H2,1H3,(H,14,15)
InChIKeyJUNRXTSIZWUXKK-UHFFFAOYSA-N
XLogP2.62
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.62
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 2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine (CID 79885238) is 2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine is CC(Nc1nc2cc(N)ccc2o1)C1CC1.
What is the InChIKey of 2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is JUNRXTSIZWUXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-7(8-2-3-8)14-12-15-10-6-9(13)4-5-11(10)16-12/h4-8H,2-3,13H2,1H3,(H,14,15).
What are the key properties of 2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine?
2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 217.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79885238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).