3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine

C9H17NO — CID 130283045

IUPAC3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine
SMILESC=C/C(=C\CC)OCCCN
InChIInChI=1S/C9H17NO/c1-3-6-9(4-2)11-8-5-7-10/h4,6H,2-3,5,7-8,10H2,1H3/b9-6+
InChIKeySUVBVCRTNUFCSE-RMKNXTFCSA-N
MW155.24 g/mol
LogP1.83
Rot. Bonds6

About 3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine

3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine (PubChem CID 130283045) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine
PubChem CID130283045
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine
SMILESC=C/C(=C\CC)OCCCN
InChIInChI=1S/C9H17NO/c1-3-6-9(4-2)11-8-5-7-10/h4,6H,2-3,5,7-8,10H2,1H3/b9-6+
InChIKeySUVBVCRTNUFCSE-RMKNXTFCSA-N
XLogP1.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine?
The IUPAC name of 3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine (CID 130283045) is 3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine?
The canonical SMILES for 3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine is C=C/C(=C\CC)OCCCN.
What is the InChIKey of 3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine?
The InChIKey is SUVBVCRTNUFCSE-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-6-9(4-2)11-8-5-7-10/h4,6H,2-3,5,7-8,10H2,1H3/b9-6+.
What are the key properties of 3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine?
3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine has a molecular weight of 155.24 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-hexa-1,3-dien-3-yl]oxypropan-1-amine is sourced from PubChem (CID 130283045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).