(Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine

C13H24ClN3 — CID 176922071

IUPAC(Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine
SMILES[H]/N=C(C(\C)=C/CCC)/N1CCN(CCCl)CC1
InChIInChI=1S/C13H24ClN3/c1-3-4-5-12(2)13(15)17-10-8-16(7-6-14)9-11-17/h5,15H,3-4,6-11H2,1-2H3/b12-5-,15-13+
InChIKeyHQYREOZAELKSPX-VBWAVWINSA-N
MW257.81 g/mol
LogP2.57
Rot. Bonds5

About (Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine

(Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine (PubChem CID 176922071) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is (Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine
PubChem CID176922071
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name(Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine
SMILES[H]/N=C(C(\C)=C/CCC)/N1CCN(CCCl)CC1
InChIInChI=1S/C13H24ClN3/c1-3-4-5-12(2)13(15)17-10-8-16(7-6-14)9-11-17/h5,15H,3-4,6-11H2,1-2H3/b12-5-,15-13+
InChIKeyHQYREOZAELKSPX-VBWAVWINSA-N
XLogP2.57
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,4,4-trimethyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-imine
CID 131995956

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine?
The IUPAC name of (Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine (CID 176922071) is (Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine.
What is the SMILES notation for (Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine?
The canonical SMILES for (Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine is [H]/N=C(C(\C)=C/CCC)/N1CCN(CCCl)CC1.
What is the InChIKey of (Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine?
The InChIKey is HQYREOZAELKSPX-VBWAVWINSA-N. The full InChI is InChI=1S/C13H24ClN3/c1-3-4-5-12(2)13(15)17-10-8-16(7-6-14)9-11-17/h5,15H,3-4,6-11H2,1-2H3/b12-5-,15-13+.
What are the key properties of (Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine?
(Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine has a molecular weight of 257.81 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylhex-2-en-1-imine is sourced from PubChem (CID 176922071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).