(3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine

C9H16N2 — CID 143109843

IUPAC(3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine
SMILESC=C/C=C(\C=C)C(CN)NC
InChIInChI=1S/C9H16N2/c1-4-6-8(5-2)9(7-10)11-3/h4-6,9,11H,1-2,7,10H2,3H3/b8-6+
InChIKeyJWJLEAOKFJAJPF-SOFGYWHQSA-N
MW152.24 g/mol
LogP0.83
Rot. Bonds5

About (3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine

(3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine (PubChem CID 143109843) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is (3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name(3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine
PubChem CID143109843
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name(3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine
SMILESC=C/C=C(\C=C)C(CN)NC
InChIInChI=1S/C9H16N2/c1-4-6-8(5-2)9(7-10)11-3/h4-6,9,11H,1-2,7,10H2,3H3/b8-6+
InChIKeyJWJLEAOKFJAJPF-SOFGYWHQSA-N
XLogP0.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine?
The IUPAC name of (3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine (CID 143109843) is (3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine.
What is the SMILES notation for (3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine?
The canonical SMILES for (3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine is C=C/C=C(\C=C)C(CN)NC.
What is the InChIKey of (3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine?
The InChIKey is JWJLEAOKFJAJPF-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16N2/c1-4-6-8(5-2)9(7-10)11-3/h4-6,9,11H,1-2,7,10H2,3H3/b8-6+.
What are the key properties of (3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine?
(3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine has a molecular weight of 152.24 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 143109843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).