(1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine

C11H20IN3 — CID 134406327

IUPAC(1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine
SMILESCC/C(=C\C=C(/N)I)CN1CCNCC1
InChIInChI=1S/C11H20IN3/c1-2-10(3-4-11(12)13)9-15-7-5-14-6-8-15/h3-4,14H,2,5-9,13H2,1H3/b10-3+,11-4-
InChIKeyOJFJHFYRZNBLTL-RGXGGPSXSA-N
MW321.21 g/mol
LogP1.46
Rot. Bonds4

About (1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine

(1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine (PubChem CID 134406327) has the molecular formula C11H20IN3 and a molecular weight of 321.21 g/mol. Its IUPAC name is (1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine
PubChem CID134406327
Molecular FormulaC11H20IN3
Molecular Weight321.21 g/mol
Exact Mass321.07
IUPAC Name(1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine
SMILESCC/C(=C\C=C(/N)I)CN1CCNCC1
InChIInChI=1S/C11H20IN3/c1-2-10(3-4-11(12)13)9-15-7-5-14-6-8-15/h3-4,14H,2,5-9,13H2,1H3/b10-3+,11-4-
InChIKeyOJFJHFYRZNBLTL-RGXGGPSXSA-N
XLogP1.46
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine (CID 134406327) is (1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine is CC/C(=C\C=C(/N)I)CN1CCNCC1.
What is the InChIKey of (1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine?
The InChIKey is OJFJHFYRZNBLTL-RGXGGPSXSA-N. The full InChI is InChI=1S/C11H20IN3/c1-2-10(3-4-11(12)13)9-15-7-5-14-6-8-15/h3-4,14H,2,5-9,13H2,1H3/b10-3+,11-4-.
What are the key properties of (1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine?
(1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine has a molecular weight of 321.21 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-iodo-4-(piperazin-1-ylmethyl)hexa-1,3-dien-1-amine is sourced from PubChem (CID 134406327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).