1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine

C9H17N3 — CID 170084955

IUPAC1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine
SMILES[H]/N=C(\C)N1C2CCC1CN(C)C2
InChIInChI=1S/C9H17N3/c1-7(10)12-8-3-4-9(12)6-11(2)5-8/h8-10H,3-6H2,1-2H3/b10-7+
InChIKeyTYEXGTBGRMSGFA-JXMROGBWSA-N
MW167.26 g/mol
LogP0.76
Rot. Bonds

About 1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine

1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine (PubChem CID 170084955) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine.

Molecular Properties

Compound Name1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine
PubChem CID170084955
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine
SMILES[H]/N=C(\C)N1C2CCC1CN(C)C2
InChIInChI=1S/C9H17N3/c1-7(10)12-8-3-4-9(12)6-11(2)5-8/h8-10H,3-6H2,1-2H3/b10-7+
InChIKeyTYEXGTBGRMSGFA-JXMROGBWSA-N
XLogP0.76
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine?
The IUPAC name of 1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine (CID 170084955) is 1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine.
What is the SMILES notation for 1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine?
The canonical SMILES for 1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine is [H]/N=C(\C)N1C2CCC1CN(C)C2.
What is the InChIKey of 1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine?
The InChIKey is TYEXGTBGRMSGFA-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17N3/c1-7(10)12-8-3-4-9(12)6-11(2)5-8/h8-10H,3-6H2,1-2H3/b10-7+.
What are the key properties of 1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine?
1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine has a molecular weight of 167.26 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanimine is sourced from PubChem (CID 170084955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).