hepta-4,6-dien-1-amine

C7H13N — CID 58219663

IUPAChepta-4,6-dien-1-amine
SMILESC=CC=CCCCN
InChIInChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-4H,1,5-8H2
InChIKeyQTENFKHWGCAGRO-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.47
Rot. Bonds4

About hepta-4,6-dien-1-amine

hepta-4,6-dien-1-amine (PubChem CID 58219663) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is hepta-4,6-dien-1-amine.

Molecular Properties

Compound Namehepta-4,6-dien-1-amine
PubChem CID58219663
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Namehepta-4,6-dien-1-amine
SMILESC=CC=CCCCN
InChIInChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-4H,1,5-8H2
InChIKeyQTENFKHWGCAGRO-UHFFFAOYSA-N
XLogP1.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-4,6-dien-1-amine?
The IUPAC name of hepta-4,6-dien-1-amine (CID 58219663) is hepta-4,6-dien-1-amine.
What is the SMILES notation for hepta-4,6-dien-1-amine?
The canonical SMILES for hepta-4,6-dien-1-amine is C=CC=CCCCN.
What is the InChIKey of hepta-4,6-dien-1-amine?
The InChIKey is QTENFKHWGCAGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-4H,1,5-8H2.
What are the key properties of hepta-4,6-dien-1-amine?
hepta-4,6-dien-1-amine has a molecular weight of 111.19 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-4,6-dien-1-amine is sourced from PubChem (CID 58219663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).