1-methyl-4-(3-phenylprop-2-ynyl)benzene

C16H13+ — CID 102348666

IUPAC1-methyl-4-(3-phenylprop-2-ynyl)benzene
SMILESCc1ccc([CH+]C#Cc2ccccc2)cc1
InChIInChI=1S/C16H13/c1-14-10-12-16(13-11-14)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-13H,1H3/q+1
InChIKeyLBHBUOXSBYDVCS-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.60
Rot. Bonds1

About 1-methyl-4-(3-phenylprop-2-ynyl)benzene

1-methyl-4-(3-phenylprop-2-ynyl)benzene (PubChem CID 102348666) has the molecular formula C16H13+ and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-methyl-4-(3-phenylprop-2-ynyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(3-phenylprop-2-ynyl)benzene
PubChem CID102348666
Molecular FormulaC16H13+
Molecular Weight205.28 g/mol
Exact Mass205.10
IUPAC Name1-methyl-4-(3-phenylprop-2-ynyl)benzene
SMILESCc1ccc([CH+]C#Cc2ccccc2)cc1
InChIInChI=1S/C16H13/c1-14-10-12-16(13-11-14)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-13H,1H3/q+1
InChIKeyLBHBUOXSBYDVCS-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-phenylprop-2-ynyl)benzene?
The IUPAC name of 1-methyl-4-(3-phenylprop-2-ynyl)benzene (CID 102348666) is 1-methyl-4-(3-phenylprop-2-ynyl)benzene.
What is the SMILES notation for 1-methyl-4-(3-phenylprop-2-ynyl)benzene?
The canonical SMILES for 1-methyl-4-(3-phenylprop-2-ynyl)benzene is Cc1ccc([CH+]C#Cc2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-(3-phenylprop-2-ynyl)benzene?
The InChIKey is LBHBUOXSBYDVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13/c1-14-10-12-16(13-11-14)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-13H,1H3/q+1.
What are the key properties of 1-methyl-4-(3-phenylprop-2-ynyl)benzene?
1-methyl-4-(3-phenylprop-2-ynyl)benzene has a molecular weight of 205.28 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-phenylprop-2-ynyl)benzene is sourced from PubChem (CID 102348666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).