(3E)-hexa-3,5-diene-2,3-diamine

C6H12N2 — CID 126490126

IUPAC(3E)-hexa-3,5-diene-2,3-diamine
SMILESC=C/C=C(/N)C(C)N
InChIInChI=1S/C6H12N2/c1-3-4-6(8)5(2)7/h3-5H,1,7-8H2,2H3/b6-4+
InChIKeyPWIHGXZANAGUNR-GQCTYLIASA-N
MW112.18 g/mol
LogP0.36
Rot. Bonds2

About (3E)-hexa-3,5-diene-2,3-diamine

(3E)-hexa-3,5-diene-2,3-diamine (PubChem CID 126490126) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is (3E)-hexa-3,5-diene-2,3-diamine.

Molecular Properties

Compound Name(3E)-hexa-3,5-diene-2,3-diamine
PubChem CID126490126
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name(3E)-hexa-3,5-diene-2,3-diamine
SMILESC=C/C=C(/N)C(C)N
InChIInChI=1S/C6H12N2/c1-3-4-6(8)5(2)7/h3-5H,1,7-8H2,2H3/b6-4+
InChIKeyPWIHGXZANAGUNR-GQCTYLIASA-N
XLogP0.36
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.36
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)-hexa-3,5-diene-2,3-diamine?
The IUPAC name of (3E)-hexa-3,5-diene-2,3-diamine (CID 126490126) is (3E)-hexa-3,5-diene-2,3-diamine.
What is the SMILES notation for (3E)-hexa-3,5-diene-2,3-diamine?
The canonical SMILES for (3E)-hexa-3,5-diene-2,3-diamine is C=C/C=C(/N)C(C)N.
What is the InChIKey of (3E)-hexa-3,5-diene-2,3-diamine?
The InChIKey is PWIHGXZANAGUNR-GQCTYLIASA-N. The full InChI is InChI=1S/C6H12N2/c1-3-4-6(8)5(2)7/h3-5H,1,7-8H2,2H3/b6-4+.
What are the key properties of (3E)-hexa-3,5-diene-2,3-diamine?
(3E)-hexa-3,5-diene-2,3-diamine has a molecular weight of 112.18 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-hexa-3,5-diene-2,3-diamine is sourced from PubChem (CID 126490126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).