3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane

C19H24N2 — CID 130815126

IUPAC3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane
SMILESCc1ccc(C)n1C1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C19H24N2/c1-14-8-9-15(2)21(14)19-17-10-18(19)13-20(12-17)11-16-6-4-3-5-7-16/h3-9,17-19H,10-13H2,1-2H3
InChIKeyDSESTAOIWFGVHN-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.80
Rot. Bonds3

About 3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane

3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane (PubChem CID 130815126) has the molecular formula C19H24N2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane
PubChem CID130815126
Molecular FormulaC19H24N2
Molecular Weight280.42 g/mol
Exact Mass280.19
IUPAC Name3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane
SMILESCc1ccc(C)n1C1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C19H24N2/c1-14-8-9-15(2)21(14)19-17-10-18(19)13-20(12-17)11-16-6-4-3-5-7-16/h3-9,17-19H,10-13H2,1-2H3
InChIKeyDSESTAOIWFGVHN-UHFFFAOYSA-N
XLogP3.80
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
(1R,5R,6S,7R)-3-benzyl-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-ol
CID 167380998
N,1-dibenzyl-5-methylpiperidin-3-amine
CID 83993568

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane (CID 130815126) is 3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane is Cc1ccc(C)n1C1C2CC1CN(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane?
The InChIKey is DSESTAOIWFGVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2/c1-14-8-9-15(2)21(14)19-17-10-18(19)13-20(12-17)11-16-6-4-3-5-7-16/h3-9,17-19H,10-13H2,1-2H3.
What are the key properties of 3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane?
3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane has a molecular weight of 280.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 130815126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).