2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine

C14H19N3O — CID 79891086

IUPAC2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCC3CCCCC3)oc2c1
InChIInChI=1S/C14H19N3O/c15-11-6-7-12-13(8-11)18-14(17-12)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2,(H,16,17)
InChIKeyBJRDOJVKCGCEHY-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.40
Rot. Bonds3

About 2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine

2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79891086) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79891086
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCC3CCCCC3)oc2c1
InChIInChI=1S/C14H19N3O/c15-11-6-7-12-13(8-11)18-14(17-12)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2,(H,16,17)
InChIKeyBJRDOJVKCGCEHY-UHFFFAOYSA-N
XLogP3.40
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.40
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-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine (CID 79891086) is 2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(NCC3CCCCC3)oc2c1.
What is the InChIKey of 2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is BJRDOJVKCGCEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-11-6-7-12-13(8-11)18-14(17-12)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2,(H,16,17).
What are the key properties of 2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine?
2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 245.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79891086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).