(1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine

C13H22N2O — CID 88968556

IUPAC(1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C\C(=C/N)C1C(COC)CCN1C
InChIInChI=1S/C13H22N2O/c1-4-5-6-11(9-14)13-12(10-16-3)7-8-15(13)2/h4-6,9,12-13H,1,7-8,10,14H2,2-3H3/b6-5-,11-9+
InChIKeyAIPUSZSFVATQFF-QEYVUMQQSA-N
MW222.33 g/mol
LogP1.54
Rot. Bonds5

About (1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine

(1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine (PubChem CID 88968556) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine
PubChem CID88968556
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C\C(=C/N)C1C(COC)CCN1C
InChIInChI=1S/C13H22N2O/c1-4-5-6-11(9-14)13-12(10-16-3)7-8-15(13)2/h4-6,9,12-13H,1,7-8,10,14H2,2-3H3/b6-5-,11-9+
InChIKeyAIPUSZSFVATQFF-QEYVUMQQSA-N
XLogP1.54
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine (CID 88968556) is (1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine is C=C/C=C\C(=C/N)C1C(COC)CCN1C.
What is the InChIKey of (1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine?
The InChIKey is AIPUSZSFVATQFF-QEYVUMQQSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-5-6-11(9-14)13-12(10-16-3)7-8-15(13)2/h4-6,9,12-13H,1,7-8,10,14H2,2-3H3/b6-5-,11-9+.
What are the key properties of (1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine?
(1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine has a molecular weight of 222.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 88968556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).