(1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine

C13H22N2O — CID 142163932

IUPAC(1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine
SMILESC=C(/C=C(C)\C=C/N)OCCN1CCCC1
InChIInChI=1S/C13H22N2O/c1-12(5-6-14)11-13(2)16-10-9-15-7-3-4-8-15/h5-6,11H,2-4,7-10,14H2,1H3/b6-5-,12-11-
InChIKeyZEUSIDJPYCLGIO-KSIKAEMPSA-N
MW222.33 g/mol
LogP2.03
Rot. Bonds6

About (1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine

(1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine (PubChem CID 142163932) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine
PubChem CID142163932
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine
SMILESC=C(/C=C(C)\C=C/N)OCCN1CCCC1
InChIInChI=1S/C13H22N2O/c1-12(5-6-14)11-13(2)16-10-9-15-7-3-4-8-15/h5-6,11H,2-4,7-10,14H2,1H3/b6-5-,12-11-
InChIKeyZEUSIDJPYCLGIO-KSIKAEMPSA-N
XLogP2.03
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.03
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 (1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine (CID 142163932) is (1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine is C=C(/C=C(C)\C=C/N)OCCN1CCCC1.
What is the InChIKey of (1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine?
The InChIKey is ZEUSIDJPYCLGIO-KSIKAEMPSA-N. The full InChI is InChI=1S/C13H22N2O/c1-12(5-6-14)11-13(2)16-10-9-15-7-3-4-8-15/h5-6,11H,2-4,7-10,14H2,1H3/b6-5-,12-11-.
What are the key properties of (1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine?
(1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine has a molecular weight of 222.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-3-methyl-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 142163932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).