5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine

C14H27ClN2 — CID 107901638

IUPAC5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine
SMILESCCC(C)C1CN(C/C=C/Cl)C(C(C)C)CN1
InChIInChI=1S/C14H27ClN2/c1-5-12(4)13-10-17(8-6-7-15)14(9-16-13)11(2)3/h6-7,11-14,16H,5,8-10H2,1-4H3/b7-6+
InChIKeyJRMDMUYKRCYQLE-VOTSOKGWSA-N
MW258.84 g/mol
LogP3.08
Rot. Bonds5

About 5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine

5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine (PubChem CID 107901638) has the molecular formula C14H27ClN2 and a molecular weight of 258.84 g/mol. Its IUPAC name is 5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine
PubChem CID107901638
Molecular FormulaC14H27ClN2
Molecular Weight258.84 g/mol
Exact Mass258.19
IUPAC Name5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine
SMILESCCC(C)C1CN(C/C=C/Cl)C(C(C)C)CN1
InChIInChI=1S/C14H27ClN2/c1-5-12(4)13-10-17(8-6-7-15)14(9-16-13)11(2)3/h6-7,11-14,16H,5,8-10H2,1-4H3/b7-6+
InChIKeyJRMDMUYKRCYQLE-VOTSOKGWSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.84
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine?
The IUPAC name of 5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine (CID 107901638) is 5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine.
What is the SMILES notation for 5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine?
The canonical SMILES for 5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine is CCC(C)C1CN(C/C=C/Cl)C(C(C)C)CN1.
What is the InChIKey of 5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine?
The InChIKey is JRMDMUYKRCYQLE-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H27ClN2/c1-5-12(4)13-10-17(8-6-7-15)14(9-16-13)11(2)3/h6-7,11-14,16H,5,8-10H2,1-4H3/b7-6+.
What are the key properties of 5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine?
5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine has a molecular weight of 258.84 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpiperazine is sourced from PubChem (CID 107901638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).