8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane

C13H18N2 — CID 70266351

IUPAC8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane
SMILESCc1ccc(N2CC3CCNCC32)cc1
InChIInChI=1S/C13H18N2/c1-10-2-4-12(5-3-10)15-9-11-6-7-14-8-13(11)15/h2-5,11,13-14H,6-9H2,1H3
InChIKeySQBUJYBUXMNNSQ-UHFFFAOYSA-N
MW202.30 g/mol
LogP1.79
Rot. Bonds1

About 8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane

8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane (PubChem CID 70266351) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane.

Molecular Properties

Compound Name8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane
PubChem CID70266351
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane
SMILESCc1ccc(N2CC3CCNCC32)cc1
InChIInChI=1S/C13H18N2/c1-10-2-4-12(5-3-10)15-9-11-6-7-14-8-13(11)15/h2-5,11,13-14H,6-9H2,1H3
InChIKeySQBUJYBUXMNNSQ-UHFFFAOYSA-N
XLogP1.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane
CID 135297088
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane;4-methylbenzenesulfonic acid
CID 86594332
(1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 67116915
(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octane
CID 67116692
(1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 66757627
1-(4-methylphenyl)-2-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride
CID 68752375
(1R,5S)-6-(6-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 66757631
(3aS)-5-(4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 175383255
(3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 70849566
7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647012
7,10-dimethyl-2,3,4,4a,5,10a-hexahydro-1H-benzo[b][1,7]naphthyridine
CID 115007316
N-(4-methylphenyl)pyrrolidin-3-amine
CID 68925011

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane?
The IUPAC name of 8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane (CID 70266351) is 8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane.
What is the SMILES notation for 8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane?
The canonical SMILES for 8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane is Cc1ccc(N2CC3CCNCC32)cc1.
What is the InChIKey of 8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane?
The InChIKey is SQBUJYBUXMNNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-10-2-4-12(5-3-10)15-9-11-6-7-14-8-13(11)15/h2-5,11,13-14H,6-9H2,1H3.
What are the key properties of 8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane?
8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane has a molecular weight of 202.30 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane is sourced from PubChem (CID 70266351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).