2-methyl-1-pent-4-ynyl-5-phenylpiperazine

C16H22N2 — CID 114160139

IUPAC2-methyl-1-pent-4-ynyl-5-phenylpiperazine
SMILESC#CCCCN1CC(c2ccccc2)NCC1C
InChIInChI=1S/C16H22N2/c1-3-4-8-11-18-13-16(17-12-14(18)2)15-9-6-5-7-10-15/h1,5-7,9-10,14,16-17H,4,8,11-13H2,2H3
InChIKeyJXPHRBPXKVYWAI-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.43
Rot. Bonds4

About 2-methyl-1-pent-4-ynyl-5-phenylpiperazine

2-methyl-1-pent-4-ynyl-5-phenylpiperazine (PubChem CID 114160139) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-methyl-1-pent-4-ynyl-5-phenylpiperazine.

Molecular Properties

Compound Name2-methyl-1-pent-4-ynyl-5-phenylpiperazine
PubChem CID114160139
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-methyl-1-pent-4-ynyl-5-phenylpiperazine
SMILESC#CCCCN1CC(c2ccccc2)NCC1C
InChIInChI=1S/C16H22N2/c1-3-4-8-11-18-13-16(17-12-14(18)2)15-9-6-5-7-10-15/h1,5-7,9-10,14,16-17H,4,8,11-13H2,2H3
InChIKeyJXPHRBPXKVYWAI-UHFFFAOYSA-N
XLogP2.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pent-4-ynyl-5-phenylpiperazine?
The IUPAC name of 2-methyl-1-pent-4-ynyl-5-phenylpiperazine (CID 114160139) is 2-methyl-1-pent-4-ynyl-5-phenylpiperazine.
What is the SMILES notation for 2-methyl-1-pent-4-ynyl-5-phenylpiperazine?
The canonical SMILES for 2-methyl-1-pent-4-ynyl-5-phenylpiperazine is C#CCCCN1CC(c2ccccc2)NCC1C.
What is the InChIKey of 2-methyl-1-pent-4-ynyl-5-phenylpiperazine?
The InChIKey is JXPHRBPXKVYWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-3-4-8-11-18-13-16(17-12-14(18)2)15-9-6-5-7-10-15/h1,5-7,9-10,14,16-17H,4,8,11-13H2,2H3.
What are the key properties of 2-methyl-1-pent-4-ynyl-5-phenylpiperazine?
2-methyl-1-pent-4-ynyl-5-phenylpiperazine has a molecular weight of 242.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pent-4-ynyl-5-phenylpiperazine is sourced from PubChem (CID 114160139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).