9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene

C12H21N — CID 20594128

IUPAC9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene
SMILESCCCC1=CCC2CCC(C1)N2C
InChIInChI=1S/C12H21N/c1-3-4-10-5-6-11-7-8-12(9-10)13(11)2/h5,11-12H,3-4,6-9H2,1-2H3
InChIKeyGWIOKUQQCCGPRX-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.97
Rot. Bonds2

About 9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene

9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene (PubChem CID 20594128) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene.

Molecular Properties

Compound Name9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene
PubChem CID20594128
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene
SMILESCCCC1=CCC2CCC(C1)N2C
InChIInChI=1S/C12H21N/c1-3-4-10-5-6-11-7-8-12(9-10)13(11)2/h5,11-12H,3-4,6-9H2,1-2H3
InChIKeyGWIOKUQQCCGPRX-UHFFFAOYSA-N
XLogP2.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene?
The IUPAC name of 9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene (CID 20594128) is 9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene.
What is the SMILES notation for 9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene?
The canonical SMILES for 9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene is CCCC1=CCC2CCC(C1)N2C.
What is the InChIKey of 9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene?
The InChIKey is GWIOKUQQCCGPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-4-10-5-6-11-7-8-12(9-10)13(11)2/h5,11-12H,3-4,6-9H2,1-2H3.
What are the key properties of 9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene?
9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene has a molecular weight of 179.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-propyl-9-azabicyclo[4.2.1]non-3-ene is sourced from PubChem (CID 20594128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).