(1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine

C11H21BrN4 — CID 143829675

IUPAC(1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine
SMILESCN(C)C1CCN(/C(N)=C/C=C(\N)Br)CC1
InChIInChI=1S/C11H21BrN4/c1-15(2)9-5-7-16(8-6-9)11(14)4-3-10(12)13/h3-4,9H,5-8,13-14H2,1-2H3/b10-3-,11-4+
InChIKeyBRIYZVSGWIXEDQ-ABRIWZISSA-N
MW289.22 g/mol
LogP1.01
Rot. Bonds3

About (1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine

(1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine (PubChem CID 143829675) has the molecular formula C11H21BrN4 and a molecular weight of 289.22 g/mol. Its IUPAC name is (1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine
PubChem CID143829675
Molecular FormulaC11H21BrN4
Molecular Weight289.22 g/mol
Exact Mass288.09
IUPAC Name(1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine
SMILESCN(C)C1CCN(/C(N)=C/C=C(\N)Br)CC1
InChIInChI=1S/C11H21BrN4/c1-15(2)9-5-7-16(8-6-9)11(14)4-3-10(12)13/h3-4,9H,5-8,13-14H2,1-2H3/b10-3-,11-4+
InChIKeyBRIYZVSGWIXEDQ-ABRIWZISSA-N
XLogP1.01
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine (CID 143829675) is (1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine is CN(C)C1CCN(/C(N)=C/C=C(\N)Br)CC1.
What is the InChIKey of (1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine?
The InChIKey is BRIYZVSGWIXEDQ-ABRIWZISSA-N. The full InChI is InChI=1S/C11H21BrN4/c1-15(2)9-5-7-16(8-6-9)11(14)4-3-10(12)13/h3-4,9H,5-8,13-14H2,1-2H3/b10-3-,11-4+.
What are the key properties of (1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine?
(1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine has a molecular weight of 289.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-bromo-4-[4-(dimethylamino)piperidin-1-yl]buta-1,3-diene-1,4-diamine is sourced from PubChem (CID 143829675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).