1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine

C14H20ClN3 — CID 63178537

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine
SMILES[H]/N=C(\CCC)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H20ClN3/c1-2-4-14(16)18-9-7-17(8-10-18)13-6-3-5-12(15)11-13/h3,5-6,11,16H,2,4,7-10H2,1H3/b16-14+
InChIKeyMJCWNJQNPBRLTN-JQIJEIRASA-N
MW265.79 g/mol
LogP3.24
Rot. Bonds3

About 1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine

1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine (PubChem CID 63178537) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine
PubChem CID63178537
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine
SMILES[H]/N=C(\CCC)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H20ClN3/c1-2-4-14(16)18-9-7-17(8-10-18)13-6-3-5-12(15)11-13/h3,5-6,11,16H,2,4,7-10H2,1H3/b16-14+
InChIKeyMJCWNJQNPBRLTN-JQIJEIRASA-N
XLogP3.24
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
4-(3-chlorophenyl)-N-propylpiperazine-1-carboxamide
CID 17444568
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
3-[4-(3-chlorophenyl)piperazin-1-yl]pentanimidamide
CID 43367949
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017492
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
2-(aminomethyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one
CID 65225836
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine (CID 63178537) is 1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine is [H]/N=C(\CCC)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine?
The InChIKey is MJCWNJQNPBRLTN-JQIJEIRASA-N. The full InChI is InChI=1S/C14H20ClN3/c1-2-4-14(16)18-9-7-17(8-10-18)13-6-3-5-12(15)11-13/h3,5-6,11,16H,2,4,7-10H2,1H3/b16-14+.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine?
1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine has a molecular weight of 265.79 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine is sourced from PubChem (CID 63178537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).