8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane

C16H22N2 — CID 170048881

IUPAC8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCc1ccc(N2CC3CCC(C2)N3C2CC2)cc1
InChIInChI=1S/C16H22N2/c1-12-2-4-13(5-3-12)17-10-15-8-9-16(11-17)18(15)14-6-7-14/h2-5,14-16H,6-11H2,1H3
InChIKeyQYVNNRNPEZLNOK-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.81
Rot. Bonds2

About 8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane

8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 170048881) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID170048881
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCc1ccc(N2CC3CCC(C2)N3C2CC2)cc1
InChIInChI=1S/C16H22N2/c1-12-2-4-13(5-3-12)17-10-15-8-9-16(11-17)18(15)14-6-7-14/h2-5,14-16H,6-11H2,1H3
InChIKeyQYVNNRNPEZLNOK-UHFFFAOYSA-N
XLogP2.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane (CID 170048881) is 8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane is Cc1ccc(N2CC3CCC(C2)N3C2CC2)cc1.
What is the InChIKey of 8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is QYVNNRNPEZLNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-12-2-4-13(5-3-12)17-10-15-8-9-16(11-17)18(15)14-6-7-14/h2-5,14-16H,6-11H2,1H3.
What are the key properties of 8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane?
8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 242.37 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 170048881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).