(1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane

C17H23N — CID 134905454

IUPAC(1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane
SMILESC=CCCC1C[C@@H]2CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C17H23N/c1-2-3-9-15-12-16-10-11-17(15)18(16)13-14-7-5-4-6-8-14/h2,4-8,15-17H,1,3,9-13H2/t15?,16-,17+/m0/s1
InChIKeyWICSCQVOXSSZPJ-LRUHZDSUSA-N
MW241.38 g/mol
LogP4.01
Rot. Bonds5

About (1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane

(1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane (PubChem CID 134905454) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is (1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane
PubChem CID134905454
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name(1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane
SMILESC=CCCC1C[C@@H]2CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C17H23N/c1-2-3-9-15-12-16-10-11-17(15)18(16)13-14-7-5-4-6-8-14/h2,4-8,15-17H,1,3,9-13H2/t15?,16-,17+/m0/s1
InChIKeyWICSCQVOXSSZPJ-LRUHZDSUSA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-benzyl-N-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-amine
CID 118993423
(1S,2S,3R,6S)-9-benzyl-3-prop-2-enyl-9-azabicyclo[4.2.1]nonane-2-carbonitrile
CID 125496066
(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol
CID 10751259
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal
CID 83913183
(1R,3S,5S)-8-benzyl-3-fluoro-8-azabicyclo[3.2.1]octan-2-ol
CID 178126007
[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]methanol
CID 98113722
(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
CID 12832104
2-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-2-yl)acetic acid
CID 83489066
8-benzyl-3-phenyl-8-azabicyclo[3.2.1]octane
CID 154275315
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one
CID 171948471
8-benzyl-3-ethyl-8-azabicyclo[3.2.1]octane
CID 123647586

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane (CID 134905454) is (1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane is C=CCCC1C[C@@H]2CC[C@H]1N2Cc1ccccc1.
What is the InChIKey of (1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane?
The InChIKey is WICSCQVOXSSZPJ-LRUHZDSUSA-N. The full InChI is InChI=1S/C17H23N/c1-2-3-9-15-12-16-10-11-17(15)18(16)13-14-7-5-4-6-8-14/h2,4-8,15-17H,1,3,9-13H2/t15?,16-,17+/m0/s1.
What are the key properties of (1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane?
(1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane has a molecular weight of 241.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7-benzyl-2-but-3-enyl-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 134905454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).