(E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine

C14H27NO — CID 11746310

IUPAC(E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine
SMILESC/C=C/CCC(C/C=C/C)C(NC)OCC
InChIInChI=1S/C14H27NO/c1-5-8-10-12-13(11-9-6-2)14(15-4)16-7-3/h5-6,8-9,13-15H,7,10-12H2,1-4H3/b8-5+,9-6+
InChIKeyJVWRXFSETWMOHK-XVYDYJIPSA-N
MW225.38 g/mol
LogP3.51
Rot. Bonds9

About (E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine

(E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine (PubChem CID 11746310) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine.

Molecular Properties

Compound Name(E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine
PubChem CID11746310
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine
SMILESC/C=C/CCC(C/C=C/C)C(NC)OCC
InChIInChI=1S/C14H27NO/c1-5-8-10-12-13(11-9-6-2)14(15-4)16-7-3/h5-6,8-9,13-15H,7,10-12H2,1-4H3/b8-5+,9-6+
InChIKeyJVWRXFSETWMOHK-XVYDYJIPSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine?
The IUPAC name of (E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine (CID 11746310) is (E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine.
What is the SMILES notation for (E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine?
The canonical SMILES for (E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine is C/C=C/CCC(C/C=C/C)C(NC)OCC.
What is the InChIKey of (E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine?
The InChIKey is JVWRXFSETWMOHK-XVYDYJIPSA-N. The full InChI is InChI=1S/C14H27NO/c1-5-8-10-12-13(11-9-6-2)14(15-4)16-7-3/h5-6,8-9,13-15H,7,10-12H2,1-4H3/b8-5+,9-6+.
What are the key properties of (E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine?
(E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine has a molecular weight of 225.38 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-but-2-enyl]-1-ethoxy-N-methylhept-5-en-1-amine is sourced from PubChem (CID 11746310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).