(3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine

C14H25NO2 — CID 122649699

IUPAC(3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine
SMILESC/C=C/CN(C)CC/C=C/C(OC)=C(\C)OC
InChIInChI=1S/C14H25NO2/c1-6-7-11-15(3)12-9-8-10-14(17-5)13(2)16-4/h6-8,10H,9,11-12H2,1-5H3/b7-6+,10-8+,14-13-
InChIKeyYIQOGIRHKJRAQB-GEFSDXTASA-N
MW239.36 g/mol
LogP2.96
Rot. Bonds8

About (3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine

(3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine (PubChem CID 122649699) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine.

Molecular Properties

Compound Name(3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine
PubChem CID122649699
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine
SMILESC/C=C/CN(C)CC/C=C/C(OC)=C(\C)OC
InChIInChI=1S/C14H25NO2/c1-6-7-11-15(3)12-9-8-10-14(17-5)13(2)16-4/h6-8,10H,9,11-12H2,1-5H3/b7-6+,10-8+,14-13-
InChIKeyYIQOGIRHKJRAQB-GEFSDXTASA-N
XLogP2.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine?
The IUPAC name of (3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine (CID 122649699) is (3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine.
What is the SMILES notation for (3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine?
The canonical SMILES for (3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine is C/C=C/CN(C)CC/C=C/C(OC)=C(\C)OC.
What is the InChIKey of (3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine?
The InChIKey is YIQOGIRHKJRAQB-GEFSDXTASA-N. The full InChI is InChI=1S/C14H25NO2/c1-6-7-11-15(3)12-9-8-10-14(17-5)13(2)16-4/h6-8,10H,9,11-12H2,1-5H3/b7-6+,10-8+,14-13-.
What are the key properties of (3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine?
(3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine has a molecular weight of 239.36 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[(E)-but-2-enyl]-5,6-dimethoxy-N-methylhepta-3,5-dien-1-amine is sourced from PubChem (CID 122649699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).