1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine

C15H21BrN2 — CID 174481221

IUPAC1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine
SMILES[H]/N=C(\CC(C)N1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2/c1-12(18-9-3-2-4-10-18)11-15(17)13-5-7-14(16)8-6-13/h5-8,12,17H,2-4,9-11H2,1H3/b17-15+
InChIKeyWGTAKZPLQNBKQL-BMRADRMJSA-N
MW309.25 g/mol
LogP4.08
Rot. Bonds4

About 1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine

1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine (PubChem CID 174481221) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine
PubChem CID174481221
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine
SMILES[H]/N=C(\CC(C)N1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2/c1-12(18-9-3-2-4-10-18)11-15(17)13-5-7-14(16)8-6-13/h5-8,12,17H,2-4,9-11H2,1H3/b17-15+
InChIKeyWGTAKZPLQNBKQL-BMRADRMJSA-N
XLogP4.08
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine?
The IUPAC name of 1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine (CID 174481221) is 1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine.
What is the SMILES notation for 1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine?
The canonical SMILES for 1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine is [H]/N=C(\CC(C)N1CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine?
The InChIKey is WGTAKZPLQNBKQL-BMRADRMJSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-12(18-9-3-2-4-10-18)11-15(17)13-5-7-14(16)8-6-13/h5-8,12,17H,2-4,9-11H2,1H3/b17-15+.
What are the key properties of 1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine?
1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine has a molecular weight of 309.25 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-piperidin-1-ylbutan-1-imine is sourced from PubChem (CID 174481221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).