(1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine

C6H11ClN2 — CID 87074240

IUPAC(1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine
SMILESCN/C(C)=C\C=C(/N)Cl
InChIInChI=1S/C6H11ClN2/c1-5(9-2)3-4-6(7)8/h3-4,9H,8H2,1-2H3/b5-3-,6-4-
InChIKeyXBQIJSVVWSXFHG-GLIMQPGKSA-N
MW146.62 g/mol
LogP1.15
Rot. Bonds2

About (1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine

(1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine (PubChem CID 87074240) has the molecular formula C6H11ClN2 and a molecular weight of 146.62 g/mol. Its IUPAC name is (1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine
PubChem CID87074240
Molecular FormulaC6H11ClN2
Molecular Weight146.62 g/mol
Exact Mass146.06
IUPAC Name(1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine
SMILESCN/C(C)=C\C=C(/N)Cl
InChIInChI=1S/C6H11ClN2/c1-5(9-2)3-4-6(7)8/h3-4,9H,8H2,1-2H3/b5-3-,6-4-
InChIKeyXBQIJSVVWSXFHG-GLIMQPGKSA-N
XLogP1.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine (CID 87074240) is (1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine is CN/C(C)=C\C=C(/N)Cl.
What is the InChIKey of (1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine?
The InChIKey is XBQIJSVVWSXFHG-GLIMQPGKSA-N. The full InChI is InChI=1S/C6H11ClN2/c1-5(9-2)3-4-6(7)8/h3-4,9H,8H2,1-2H3/b5-3-,6-4-.
What are the key properties of (1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine?
(1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine has a molecular weight of 146.62 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-chloro-4-N-methylpenta-1,3-diene-1,4-diamine is sourced from PubChem (CID 87074240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).