(3E)-hexa-1,3-diene-1,1-diamine

C6H12N2 — CID 88512333

IUPAC(3E)-hexa-1,3-diene-1,1-diamine
SMILESCC/C=C/C=C(N)N
InChIInChI=1S/C6H12N2/c1-2-3-4-5-6(7)8/h3-5H,2,7-8H2,1H3/b4-3+
InChIKeyLEEJPAWXCCLNBM-ONEGZZNKSA-N
MW112.18 g/mol
LogP0.71
Rot. Bonds2

About (3E)-hexa-1,3-diene-1,1-diamine

(3E)-hexa-1,3-diene-1,1-diamine (PubChem CID 88512333) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is (3E)-hexa-1,3-diene-1,1-diamine.

Molecular Properties

Compound Name(3E)-hexa-1,3-diene-1,1-diamine
PubChem CID88512333
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name(3E)-hexa-1,3-diene-1,1-diamine
SMILESCC/C=C/C=C(N)N
InChIInChI=1S/C6H12N2/c1-2-3-4-5-6(7)8/h3-5H,2,7-8H2,1H3/b4-3+
InChIKeyLEEJPAWXCCLNBM-ONEGZZNKSA-N
XLogP0.71
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 ≤ 50.71
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-1,3-diene-1,1-diamine?
The IUPAC name of (3E)-hexa-1,3-diene-1,1-diamine (CID 88512333) is (3E)-hexa-1,3-diene-1,1-diamine.
What is the SMILES notation for (3E)-hexa-1,3-diene-1,1-diamine?
The canonical SMILES for (3E)-hexa-1,3-diene-1,1-diamine is CC/C=C/C=C(N)N.
What is the InChIKey of (3E)-hexa-1,3-diene-1,1-diamine?
The InChIKey is LEEJPAWXCCLNBM-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H12N2/c1-2-3-4-5-6(7)8/h3-5H,2,7-8H2,1H3/b4-3+.
What are the key properties of (3E)-hexa-1,3-diene-1,1-diamine?
(3E)-hexa-1,3-diene-1,1-diamine has a molecular weight of 112.18 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-hexa-1,3-diene-1,1-diamine is sourced from PubChem (CID 88512333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).