ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine

C21H38N2 — CID 165119276

IUPACethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine
SMILESC/C=C/c1ccc(N2CCNCC2)cc1.C=CC.CC.CCC
InChIInChI=1S/C13H18N2.C3H8.C3H6.C2H6/c1-2-3-12-4-6-13(7-5-12)15-10-8-14-9-11-15;2*1-3-2;1-2/h2-7,14H,8-11H2,1H3;3H2,1-2H3;3H,1H2,2H3;1-2H3/b3-2+;;;
InChIKeyAVZBMPMXQGQTKW-HZBIHQSRSA-N
MW318.55 g/mol
LogP5.76
Rot. Bonds2

About ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine

ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine (PubChem CID 165119276) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine.

Molecular Properties

Compound Nameethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine
PubChem CID165119276
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Nameethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine
SMILESC/C=C/c1ccc(N2CCNCC2)cc1.C=CC.CC.CCC
InChIInChI=1S/C13H18N2.C3H8.C3H6.C2H6/c1-2-3-12-4-6-13(7-5-12)15-10-8-14-9-11-15;2*1-3-2;1-2/h2-7,14H,8-11H2,1H3;3H2,1-2H3;3H,1H2,2H3;1-2H3/b3-2+;;;
InChIKeyAVZBMPMXQGQTKW-HZBIHQSRSA-N
XLogP5.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine?
The IUPAC name of ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine (CID 165119276) is ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine.
What is the SMILES notation for ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine?
The canonical SMILES for ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine is C/C=C/c1ccc(N2CCNCC2)cc1.C=CC.CC.CCC.
What is the InChIKey of ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine?
The InChIKey is AVZBMPMXQGQTKW-HZBIHQSRSA-N. The full InChI is InChI=1S/C13H18N2.C3H8.C3H6.C2H6/c1-2-3-12-4-6-13(7-5-12)15-10-8-14-9-11-15;2*1-3-2;1-2/h2-7,14H,8-11H2,1H3;3H2,1-2H3;3H,1H2,2H3;1-2H3/b3-2+;;;.
What are the key properties of ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine?
ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine has a molecular weight of 318.55 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine is sourced from PubChem (CID 165119276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).