(1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile

C19H24N2 — CID 125496066

IUPAC(1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile
SMILESC=CC[C@H]1CC[C@H]2CC[C@@H]([C@H]1C#N)N2Cc1ccccc1
InChIInChI=1S/C19H24N2/c1-2-6-16-9-10-17-11-12-19(18(16)13-20)21(17)14-15-7-4-3-5-8-15/h2-5,7-8,16-19H,1,6,9-12,14H2/t16-,17-,18-,19-/m0/s1
InChIKeyQZOQKIYZTNVSJN-VJANTYMQSA-N
MW280.41 g/mol
LogP4.15
Rot. Bonds4

About (1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile

(1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile (PubChem CID 125496066) has the molecular formula C19H24N2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile.

Molecular Properties

Compound Name(1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile
PubChem CID125496066
Molecular FormulaC19H24N2
Molecular Weight280.41 g/mol
Exact Mass280.19
IUPAC Name(1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile
SMILESC=CC[C@H]1CC[C@H]2CC[C@@H]([C@H]1C#N)N2Cc1ccccc1
InChIInChI=1S/C19H24N2/c1-2-6-16-9-10-17-11-12-19(18(16)13-20)21(17)14-15-7-4-3-5-8-15/h2-5,7-8,16-19H,1,6,9-12,14H2/t16-,17-,18-,19-/m0/s1
InChIKeyQZOQKIYZTNVSJN-VJANTYMQSA-N
XLogP4.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile with MolForge

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Related Compounds

(1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane
CID 134905454
(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol
CID 10751259
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonitrile
CID 15639095
8-benzyl-N-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-amine
CID 118993423
(1S,5S)-3-amino-8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 98052462
3-amino-8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 66774815
8-benzyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one
CID 130054429
(1R,3S,5S)-8-benzyl-3-fluoro-8-azabicyclo[3.2.1]octan-2-ol
CID 178126007
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
(1-benzyl-4-prop-2-enylpyrrolidin-3-yl)oxy-iodophosphane
CID 166952124
[(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol
CID 166484553

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile?
The IUPAC name of (1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile (CID 125496066) is (1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile.
What is the SMILES notation for (1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile?
The canonical SMILES for (1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile is C=CC[C@H]1CC[C@H]2CC[C@@H]([C@H]1C#N)N2Cc1ccccc1.
What is the InChIKey of (1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile?
The InChIKey is QZOQKIYZTNVSJN-VJANTYMQSA-N. The full InChI is InChI=1S/C19H24N2/c1-2-6-16-9-10-17-11-12-19(18(16)13-20)21(17)14-15-7-4-3-5-8-15/h2-5,7-8,16-19H,1,6,9-12,14H2/t16-,17-,18-,19-/m0/s1.
What are the key properties of (1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile?
(1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile has a molecular weight of 280.41 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile is sourced from PubChem (CID 125496066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).