(E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine

C13H22Br2N2 — CID 118066403

IUPAC(E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine
SMILES[H]/N=C(\CBr)CC/C(=C\C)C1CCC(CBr)NC1
InChIInChI=1S/C13H22Br2N2/c1-2-10(3-5-12(16)7-14)11-4-6-13(8-15)17-9-11/h2,11,13,16-17H,3-9H2,1H3/b10-2+,16-12-
InChIKeyFISMXHOVICEAJX-BAJDLANASA-N
MW366.14 g/mol
LogP3.89
Rot. Bonds6

About (E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine

(E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine (PubChem CID 118066403) has the molecular formula C13H22Br2N2 and a molecular weight of 366.14 g/mol. Its IUPAC name is (E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine.

Molecular Properties

Compound Name(E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine
PubChem CID118066403
Molecular FormulaC13H22Br2N2
Molecular Weight366.14 g/mol
Exact Mass364.01
IUPAC Name(E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine
SMILES[H]/N=C(\CBr)CC/C(=C\C)C1CCC(CBr)NC1
InChIInChI=1S/C13H22Br2N2/c1-2-10(3-5-12(16)7-14)11-4-6-13(8-15)17-9-11/h2,11,13,16-17H,3-9H2,1H3/b10-2+,16-12-
InChIKeyFISMXHOVICEAJX-BAJDLANASA-N
XLogP3.89
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 53.89
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine?
The IUPAC name of (E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine (CID 118066403) is (E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine.
What is the SMILES notation for (E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine?
The canonical SMILES for (E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine is [H]/N=C(\CBr)CC/C(=C\C)C1CCC(CBr)NC1.
What is the InChIKey of (E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine?
The InChIKey is FISMXHOVICEAJX-BAJDLANASA-N. The full InChI is InChI=1S/C13H22Br2N2/c1-2-10(3-5-12(16)7-14)11-4-6-13(8-15)17-9-11/h2,11,13,16-17H,3-9H2,1H3/b10-2+,16-12-.
What are the key properties of (E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine?
(E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine has a molecular weight of 366.14 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-5-[6-(bromomethyl)piperidin-3-yl]hept-5-en-2-imine is sourced from PubChem (CID 118066403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).