2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine

C17H17N3O — CID 79881970

IUPAC2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(N(Cc3ccccc3)C3CC3)nc12
InChIInChI=1S/C17H17N3O/c18-14-7-4-8-15-16(14)19-17(21-15)20(13-9-10-13)11-12-5-2-1-3-6-12/h1-8,13H,9-11,18H2
InChIKeyPNNYAUJQGWBRPG-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.58
Rot. Bonds4

About 2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine

2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine (PubChem CID 79881970) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine
PubChem CID79881970
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(N(Cc3ccccc3)C3CC3)nc12
InChIInChI=1S/C17H17N3O/c18-14-7-4-8-15-16(14)19-17(21-15)20(13-9-10-13)11-12-5-2-1-3-6-12/h1-8,13H,9-11,18H2
InChIKeyPNNYAUJQGWBRPG-UHFFFAOYSA-N
XLogP3.58
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.58
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-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine (CID 79881970) is 2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine is Nc1cccc2oc(N(Cc3ccccc3)C3CC3)nc12.
What is the InChIKey of 2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine?
The InChIKey is PNNYAUJQGWBRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-14-7-4-8-15-16(14)19-17(21-15)20(13-9-10-13)11-12-5-2-1-3-6-12/h1-8,13H,9-11,18H2.
What are the key properties of 2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine?
2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine has a molecular weight of 279.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79881970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).