1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane

C15H17N — CID 53387934

IUPAC1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane
SMILESC#CC1N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C15H17N/c1-2-14-15(10-6-7-11-15)16(14)12-13-8-4-3-5-9-13/h1,3-5,8-9,14H,6-7,10-12H2
InChIKeyMSMDDBIKAQHYDU-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.82
Rot. Bonds2

About 1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane

1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane (PubChem CID 53387934) has the molecular formula C15H17N and a molecular weight of 211.31 g/mol. Its IUPAC name is 1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane.

Molecular Properties

Compound Name1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane
PubChem CID53387934
Molecular FormulaC15H17N
Molecular Weight211.31 g/mol
Exact Mass211.14
IUPAC Name1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane
SMILESC#CC1N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C15H17N/c1-2-14-15(10-6-7-11-15)16(14)12-13-8-4-3-5-9-13/h1,3-5,8-9,14H,6-7,10-12H2
InChIKeyMSMDDBIKAQHYDU-UHFFFAOYSA-N
XLogP2.82
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 53387618
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(4S,5R)-6-benzyl-4-ethenyl-6-azaspiro[4.5]decane
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1-benzyl-3-cyclopentylazepan-3-ol
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(5S,9S)-1-benzyl-9-methyl-1-azaspiro[4.4]nonane
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(3R)-1-benzylazepan-3-ol
CID 124585423
3-benzyl-1,3-diazaspiro[4.4]nonane
CID 15573776
1-benzylazepane
CID 10954328
[(2R)-1-benzyl-2-methylpiperidin-2-yl]methanol
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(2R)-1-benzylpiperidin-2-amine
CID 97050484
(8-benzyl-8-azaspiro[4.5]decan-10-yl)methanol
CID 22495756
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CID 3396845

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane?
The IUPAC name of 1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane (CID 53387934) is 1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane.
What is the SMILES notation for 1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane?
The canonical SMILES for 1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane is C#CC1N(Cc2ccccc2)C12CCCC2.
What is the InChIKey of 1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane?
The InChIKey is MSMDDBIKAQHYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N/c1-2-14-15(10-6-7-11-15)16(14)12-13-8-4-3-5-9-13/h1,3-5,8-9,14H,6-7,10-12H2.
What are the key properties of 1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane?
1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane has a molecular weight of 211.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane is sourced from PubChem (CID 53387934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).