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

C13H23N3O — CID 88968557

IUPAC(1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C\C(=C/N)C1C(COCN)CCN1C
InChIInChI=1S/C13H23N3O/c1-3-4-5-11(8-14)13-12(9-17-10-15)6-7-16(13)2/h3-5,8,12-13H,1,6-7,9-10,14-15H2,2H3/b5-4-,11-8+
InChIKeyDIMKZURECXEPMO-LGXSBLIVSA-N
MW237.35 g/mol
LogP0.82
Rot. Bonds6

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

(1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine (PubChem CID 88968557) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine
PubChem CID88968557
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C\C(=C/N)C1C(COCN)CCN1C
InChIInChI=1S/C13H23N3O/c1-3-4-5-11(8-14)13-12(9-17-10-15)6-7-16(13)2/h3-5,8,12-13H,1,6-7,9-10,14-15H2,2H3/b5-4-,11-8+
InChIKeyDIMKZURECXEPMO-LGXSBLIVSA-N
XLogP0.82
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine (CID 88968557) is (1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine is C=C/C=C\C(=C/N)C1C(COCN)CCN1C.
What is the InChIKey of (1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine?
The InChIKey is DIMKZURECXEPMO-LGXSBLIVSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-4-5-11(8-14)13-12(9-17-10-15)6-7-16(13)2/h3-5,8,12-13H,1,6-7,9-10,14-15H2,2H3/b5-4-,11-8+.
What are the key properties of (1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine?
(1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine has a molecular weight of 237.35 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-[3-(aminomethoxymethyl)-1-methylpyrrolidin-2-yl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 88968557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).