4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine

C14H20N4O — CID 63994663

IUPAC4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCC1CCC(Nc2ccc(N)c3nonc23)C(C)C1
InChIInChI=1S/C14H20N4O/c1-8-3-5-11(9(2)7-8)16-12-6-4-10(15)13-14(12)18-19-17-13/h4,6,8-9,11,16H,3,5,7,15H2,1-2H3
InChIKeyWXRWXKWVUKIDPY-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.04
Rot. Bonds2

About 4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine

4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 63994663) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID63994663
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCC1CCC(Nc2ccc(N)c3nonc23)C(C)C1
InChIInChI=1S/C14H20N4O/c1-8-3-5-11(9(2)7-8)16-12-6-4-10(15)13-14(12)18-19-17-13/h4,6,8-9,11,16H,3,5,7,15H2,1-2H3
InChIKeyWXRWXKWVUKIDPY-UHFFFAOYSA-N
XLogP3.04
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 63994663) is 4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine is CC1CCC(Nc2ccc(N)c3nonc23)C(C)C1.
What is the InChIKey of 4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is WXRWXKWVUKIDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-8-3-5-11(9(2)7-8)16-12-6-4-10(15)13-14(12)18-19-17-13/h4,6,8-9,11,16H,3,5,7,15H2,1-2H3.
What are the key properties of 4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 260.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 63994663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).