(2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine

C11H20ClN3 — CID 146517802

IUPAC(2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine
SMILESC/C=C(N)\C=C(\Cl)CN1CCN(C)CC1
InChIInChI=1S/C11H20ClN3/c1-3-11(13)8-10(12)9-15-6-4-14(2)5-7-15/h3,8H,4-7,9,13H2,1-2H3/b10-8+,11-3+
InChIKeyHQSDHEVZMGONGR-LZQNVLJHSA-N
MW229.75 g/mol
LogP1.22
Rot. Bonds3

About (2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine

(2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine (PubChem CID 146517802) has the molecular formula C11H20ClN3 and a molecular weight of 229.75 g/mol. Its IUPAC name is (2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine.

Molecular Properties

Compound Name(2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine
PubChem CID146517802
Molecular FormulaC11H20ClN3
Molecular Weight229.75 g/mol
Exact Mass229.13
IUPAC Name(2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine
SMILESC/C=C(N)\C=C(\Cl)CN1CCN(C)CC1
InChIInChI=1S/C11H20ClN3/c1-3-11(13)8-10(12)9-15-6-4-14(2)5-7-15/h3,8H,4-7,9,13H2,1-2H3/b10-8+,11-3+
InChIKeyHQSDHEVZMGONGR-LZQNVLJHSA-N
XLogP1.22
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine?
The IUPAC name of (2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine (CID 146517802) is (2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine.
What is the SMILES notation for (2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine?
The canonical SMILES for (2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine is C/C=C(N)\C=C(\Cl)CN1CCN(C)CC1.
What is the InChIKey of (2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine?
The InChIKey is HQSDHEVZMGONGR-LZQNVLJHSA-N. The full InChI is InChI=1S/C11H20ClN3/c1-3-11(13)8-10(12)9-15-6-4-14(2)5-7-15/h3,8H,4-7,9,13H2,1-2H3/b10-8+,11-3+.
What are the key properties of (2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine?
(2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine has a molecular weight of 229.75 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-chloro-6-(4-methylpiperazin-1-yl)hexa-2,4-dien-3-amine is sourced from PubChem (CID 146517802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).