2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine

C16H22N4O — CID 79882848

IUPAC2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine
SMILESCN1C2CCCC1CC(Nc1nc3ccc(N)cc3o1)C2
InChIInChI=1S/C16H22N4O/c1-20-12-3-2-4-13(20)9-11(8-12)18-16-19-14-6-5-10(17)7-15(14)21-16/h5-7,11-13H,2-4,8-9,17H2,1H3,(H,18,19)
InChIKeyFOTAGSZDHXRLRL-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.84
Rot. Bonds2

About 2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine

2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79882848) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine
PubChem CID79882848
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine
SMILESCN1C2CCCC1CC(Nc1nc3ccc(N)cc3o1)C2
InChIInChI=1S/C16H22N4O/c1-20-12-3-2-4-13(20)9-11(8-12)18-16-19-14-6-5-10(17)7-15(14)21-16/h5-7,11-13H,2-4,8-9,17H2,1H3,(H,18,19)
InChIKeyFOTAGSZDHXRLRL-UHFFFAOYSA-N
XLogP2.84
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.84
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 2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine (CID 79882848) is 2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine is CN1C2CCCC1CC(Nc1nc3ccc(N)cc3o1)C2.
What is the InChIKey of 2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is FOTAGSZDHXRLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-20-12-3-2-4-13(20)9-11(8-12)18-16-19-14-6-5-10(17)7-15(14)21-16/h5-7,11-13H,2-4,8-9,17H2,1H3,(H,18,19).
What are the key properties of 2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine?
2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 286.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79882848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).