(2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine

C17H31NO2 — CID 88931434

IUPAC(2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
SMILESC=C/C(=C\C(=C/C)OC)[C@@H](C)NCC(CC)OCCC
InChIInChI=1S/C17H31NO2/c1-7-11-20-17(10-4)13-18-14(5)15(8-2)12-16(9-3)19-6/h8-9,12,14,17-18H,2,7,10-11,13H2,1,3-6H3/b15-12+,16-9+/t14-,17?/m1/s1
InChIKeyUNNVRECXCGHOTA-RMPYPMDZSA-N
MW281.44 g/mol
LogP3.83
Rot. Bonds11

About (2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine

(2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine (PubChem CID 88931434) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine.

Molecular Properties

Compound Name(2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
PubChem CID88931434
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
SMILESC=C/C(=C\C(=C/C)OC)[C@@H](C)NCC(CC)OCCC
InChIInChI=1S/C17H31NO2/c1-7-11-20-17(10-4)13-18-14(5)15(8-2)12-16(9-3)19-6/h8-9,12,14,17-18H,2,7,10-11,13H2,1,3-6H3/b15-12+,16-9+/t14-,17?/m1/s1
InChIKeyUNNVRECXCGHOTA-RMPYPMDZSA-N
XLogP3.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine?
The IUPAC name of (2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine (CID 88931434) is (2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine.
What is the SMILES notation for (2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine?
The canonical SMILES for (2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine is C=C/C(=C\C(=C/C)OC)[C@@H](C)NCC(CC)OCCC.
What is the InChIKey of (2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine?
The InChIKey is UNNVRECXCGHOTA-RMPYPMDZSA-N. The full InChI is InChI=1S/C17H31NO2/c1-7-11-20-17(10-4)13-18-14(5)15(8-2)12-16(9-3)19-6/h8-9,12,14,17-18H,2,7,10-11,13H2,1,3-6H3/b15-12+,16-9+/t14-,17?/m1/s1.
What are the key properties of (2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine?
(2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine has a molecular weight of 281.44 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine is sourced from PubChem (CID 88931434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).