(3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine

C13H22FNO — CID 155717956

IUPAC(3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C)OC)N(CCC)CCCF
InChIInChI=1S/C13H22FNO/c1-5-9-15(10-7-8-14)13(6-2)11-12(3)16-4/h6,11H,2-3,5,7-10H2,1,4H3/b13-11+
InChIKeyCJHZKQJXKPFPGW-ACCUITESSA-N
MW227.32 g/mol
LogP3.29
Rot. Bonds9

About (3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine

(3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine (PubChem CID 155717956) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is (3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine
PubChem CID155717956
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC Name(3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C)OC)N(CCC)CCCF
InChIInChI=1S/C13H22FNO/c1-5-9-15(10-7-8-14)13(6-2)11-12(3)16-4/h6,11H,2-3,5,7-10H2,1,4H3/b13-11+
InChIKeyCJHZKQJXKPFPGW-ACCUITESSA-N
XLogP3.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine?
The IUPAC name of (3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine (CID 155717956) is (3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine?
The canonical SMILES for (3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine is C=C/C(=C\C(=C)OC)N(CCC)CCCF.
What is the InChIKey of (3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine?
The InChIKey is CJHZKQJXKPFPGW-ACCUITESSA-N. The full InChI is InChI=1S/C13H22FNO/c1-5-9-15(10-7-8-14)13(6-2)11-12(3)16-4/h6,11H,2-3,5,7-10H2,1,4H3/b13-11+.
What are the key properties of (3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine?
(3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine has a molecular weight of 227.32 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine is sourced from PubChem (CID 155717956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).