3-phenylprop-2-yn-1-imine

C9H7N — CID 15691013

IUPAC3-phenylprop-2-yn-1-imine
SMILES[H]/N=C/C#Cc1ccccc1
InChIInChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,10H/b10-8+
InChIKeyBBIGQSXJCSOBQF-CSKARUKUSA-N
MW129.16 g/mol
LogP1.69
Rot. Bonds

About 3-phenylprop-2-yn-1-imine

3-phenylprop-2-yn-1-imine (PubChem CID 15691013) has the molecular formula C9H7N and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-phenylprop-2-yn-1-imine.

Molecular Properties

Compound Name3-phenylprop-2-yn-1-imine
PubChem CID15691013
Molecular FormulaC9H7N
Molecular Weight129.16 g/mol
Exact Mass129.06
IUPAC Name3-phenylprop-2-yn-1-imine
SMILES[H]/N=C/C#Cc1ccccc1
InChIInChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,10H/b10-8+
InChIKeyBBIGQSXJCSOBQF-CSKARUKUSA-N
XLogP1.69
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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[(Z)-4-chlorobut-3-en-1-ynyl]benzene
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2-phenylethynylbenzene;dihydrochloride
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2-phenylethynylbenzene;hydrofluoride
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(E)-5-phenylpent-2-en-4-ynenitrile
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CID 15317729
trimethyl-[(Z)-4-phenylbut-1-en-3-ynyl]silane
CID 101156945
3-cyclopentylideneprop-1-ynylbenzene
CID 15395760
2-phenylethynylbenzene;sulfur dioxide
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methylsulfanylmethane;2-phenylethynylbenzene
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Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-yn-1-imine?
The IUPAC name of 3-phenylprop-2-yn-1-imine (CID 15691013) is 3-phenylprop-2-yn-1-imine.
What is the SMILES notation for 3-phenylprop-2-yn-1-imine?
The canonical SMILES for 3-phenylprop-2-yn-1-imine is [H]/N=C/C#Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-yn-1-imine?
The InChIKey is BBIGQSXJCSOBQF-CSKARUKUSA-N. The full InChI is InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,10H/b10-8+.
What are the key properties of 3-phenylprop-2-yn-1-imine?
3-phenylprop-2-yn-1-imine has a molecular weight of 129.16 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-yn-1-imine is sourced from PubChem (CID 15691013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).