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

C15H21N3O — CID 79891040

IUPAC2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine
SMILESCC(Nc1nc2cc(N)ccc2o1)C1CCCCC1
InChIInChI=1S/C15H21N3O/c1-10(11-5-3-2-4-6-11)17-15-18-13-9-12(16)7-8-14(13)19-15/h7-11H,2-6,16H2,1H3,(H,17,18)
InChIKeyDSRTZHRXLUMCGU-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.79
Rot. Bonds3

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

2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79891040) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79891040
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine
SMILESCC(Nc1nc2cc(N)ccc2o1)C1CCCCC1
InChIInChI=1S/C15H21N3O/c1-10(11-5-3-2-4-6-11)17-15-18-13-9-12(16)7-8-14(13)19-15/h7-11H,2-6,16H2,1H3,(H,17,18)
InChIKeyDSRTZHRXLUMCGU-UHFFFAOYSA-N
XLogP3.79
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine (CID 79891040) is 2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine is CC(Nc1nc2cc(N)ccc2o1)C1CCCCC1.
What is the InChIKey of 2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is DSRTZHRXLUMCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10(11-5-3-2-4-6-11)17-15-18-13-9-12(16)7-8-14(13)19-15/h7-11H,2-6,16H2,1H3,(H,17,18).
What are the key properties of 2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine?
2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 259.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79891040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).