1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine

C10H18N2 — CID 131000820

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine
SMILES[H]/N=C(\CCC)N1C2CCC1CC2
InChIInChI=1S/C10H18N2/c1-2-3-10(11)12-8-4-5-9(12)7-6-8/h8-9,11H,2-7H2,1H3/b11-10+
InChIKeyPKMLJDZIJAPBPA-ZHACJKMWSA-N
MW166.27 g/mol
LogP2.39
Rot. Bonds2

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine

1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine (PubChem CID 131000820) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine
PubChem CID131000820
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine
SMILES[H]/N=C(\CCC)N1C2CCC1CC2
InChIInChI=1S/C10H18N2/c1-2-3-10(11)12-8-4-5-9(12)7-6-8/h8-9,11H,2-7H2,1H3/b11-10+
InChIKeyPKMLJDZIJAPBPA-ZHACJKMWSA-N
XLogP2.39
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine (CID 131000820) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine is [H]/N=C(\CCC)N1C2CCC1CC2.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine?
The InChIKey is PKMLJDZIJAPBPA-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-3-10(11)12-8-4-5-9(12)7-6-8/h8-9,11H,2-7H2,1H3/b11-10+.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine?
1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine has a molecular weight of 166.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine is sourced from PubChem (CID 131000820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).