1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine

C16H19N — CID 15867084

IUPAC1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine
SMILESC#C/C=C/C1CCCCN1Cc1ccccc1
InChIInChI=1S/C16H19N/c1-2-3-11-16-12-7-8-13-17(16)14-15-9-5-4-6-10-15/h1,3-6,9-11,16H,7-8,12-14H2/b11-3+
InChIKeyFPTCJVCOXJAPPQ-QDEBKDIKSA-N
MW225.34 g/mol
LogP3.23
Rot. Bonds3

About 1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine

1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine (PubChem CID 15867084) has the molecular formula C16H19N and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine.

Molecular Properties

Compound Name1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine
PubChem CID15867084
Molecular FormulaC16H19N
Molecular Weight225.34 g/mol
Exact Mass225.15
IUPAC Name1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine
SMILESC#C/C=C/C1CCCCN1Cc1ccccc1
InChIInChI=1S/C16H19N/c1-2-3-11-16-12-7-8-13-17(16)14-15-9-5-4-6-10-15/h1,3-6,9-11,16H,7-8,12-14H2/b11-3+
InChIKeyFPTCJVCOXJAPPQ-QDEBKDIKSA-N
XLogP3.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-benzyl-2-[(E)-3-phenylprop-1-enyl]piperidine
CID 11022672
1-benzyl-2-[(Z)-2-methoxyethenyl]piperidine
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1-benzyl-2-[(E)-2-phenylethenyl]pyrrolidine
CID 10563534
(2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine
CID 100963528
(2R)-1-benzylpiperidin-2-amine
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1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine
CID 130137463
ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
CID 100980748
1-benzyl-2-fluoropiperidine
CID 54431864
1-benzyl-2-(2-chloroethyl)piperidine
CID 18473722
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
1-[(4-methoxyphenyl)methyl]-2-[(E)-prop-1-enyl]piperidine
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(2R)-1-benzyl-2-(2-phenylethynyl)piperidine
CID 177422623

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine?
The IUPAC name of 1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine (CID 15867084) is 1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine.
What is the SMILES notation for 1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine?
The canonical SMILES for 1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine is C#C/C=C/C1CCCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine?
The InChIKey is FPTCJVCOXJAPPQ-QDEBKDIKSA-N. The full InChI is InChI=1S/C16H19N/c1-2-3-11-16-12-7-8-13-17(16)14-15-9-5-4-6-10-15/h1,3-6,9-11,16H,7-8,12-14H2/b11-3+.
What are the key properties of 1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine?
1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine has a molecular weight of 225.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine is sourced from PubChem (CID 15867084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).