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

C14H19N3O — CID 79890745

IUPAC2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine
SMILESCC1CCC(Nc2nc3cc(N)ccc3o2)C1C
InChIInChI=1S/C14H19N3O/c1-8-3-5-11(9(8)2)16-14-17-12-7-10(15)4-6-13(12)18-14/h4,6-9,11H,3,5,15H2,1-2H3,(H,16,17)
InChIKeyWOVARBXEDCKWOK-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.26
Rot. Bonds2

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

2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79890745) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79890745
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine
SMILESCC1CCC(Nc2nc3cc(N)ccc3o2)C1C
InChIInChI=1S/C14H19N3O/c1-8-3-5-11(9(8)2)16-14-17-12-7-10(15)4-6-13(12)18-14/h4,6-9,11H,3,5,15H2,1-2H3,(H,16,17)
InChIKeyWOVARBXEDCKWOK-UHFFFAOYSA-N
XLogP3.26
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.26
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-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine (CID 79890745) is 2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine is CC1CCC(Nc2nc3cc(N)ccc3o2)C1C.
What is the InChIKey of 2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is WOVARBXEDCKWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-8-3-5-11(9(8)2)16-14-17-12-7-10(15)4-6-13(12)18-14/h4,6-9,11H,3,5,15H2,1-2H3,(H,16,17).
What are the key properties of 2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine?
2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 245.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).