hexa-1,5-dien-3-amine

C6H11N — CID 18517124

IUPAChexa-1,5-dien-3-amine
SMILESC=CCC(N)C=C
InChIInChI=1S/C6H11N/c1-3-5-6(7)4-2/h3-4,6H,1-2,5,7H2
InChIKeyWEEQJHPCOHDOJT-UHFFFAOYSA-N
MW97.16 g/mol
LogP1.08
Rot. Bonds3

About hexa-1,5-dien-3-amine

hexa-1,5-dien-3-amine (PubChem CID 18517124) has the molecular formula C6H11N and a molecular weight of 97.16 g/mol. Its IUPAC name is hexa-1,5-dien-3-amine.

Molecular Properties

Compound Namehexa-1,5-dien-3-amine
PubChem CID18517124
Molecular FormulaC6H11N
Molecular Weight97.16 g/mol
Exact Mass97.09
IUPAC Namehexa-1,5-dien-3-amine
SMILESC=CCC(N)C=C
InChIInChI=1S/C6H11N/c1-3-5-6(7)4-2/h3-4,6H,1-2,5,7H2
InChIKeyWEEQJHPCOHDOJT-UHFFFAOYSA-N
XLogP1.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexa-1,5-dien-3-amine?
The IUPAC name of hexa-1,5-dien-3-amine (CID 18517124) is hexa-1,5-dien-3-amine.
What is the SMILES notation for hexa-1,5-dien-3-amine?
The canonical SMILES for hexa-1,5-dien-3-amine is C=CCC(N)C=C.
What is the InChIKey of hexa-1,5-dien-3-amine?
The InChIKey is WEEQJHPCOHDOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N/c1-3-5-6(7)4-2/h3-4,6H,1-2,5,7H2.
What are the key properties of hexa-1,5-dien-3-amine?
hexa-1,5-dien-3-amine has a molecular weight of 97.16 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,5-dien-3-amine is sourced from PubChem (CID 18517124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).