(2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine

C12H18N2 — CID 89208105

IUPAC(2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine
SMILESC=C/C=C(C(\N)=C/C)/N1CCC(=C)C1
InChIInChI=1S/C12H18N2/c1-4-6-12(11(13)5-2)14-8-7-10(3)9-14/h4-6H,1,3,7-9,13H2,2H3/b11-5+,12-6+
InChIKeyZSPZLKRXKKPPMS-YDWXAUTNSA-N
MW190.29 g/mol
LogP2.18
Rot. Bonds3

About (2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine

(2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine (PubChem CID 89208105) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is (2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine
PubChem CID89208105
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name(2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine
SMILESC=C/C=C(C(\N)=C/C)/N1CCC(=C)C1
InChIInChI=1S/C12H18N2/c1-4-6-12(11(13)5-2)14-8-7-10(3)9-14/h4-6H,1,3,7-9,13H2,2H3/b11-5+,12-6+
InChIKeyZSPZLKRXKKPPMS-YDWXAUTNSA-N
XLogP2.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine (CID 89208105) is (2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine is C=C/C=C(C(\N)=C/C)/N1CCC(=C)C1.
What is the InChIKey of (2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine?
The InChIKey is ZSPZLKRXKKPPMS-YDWXAUTNSA-N. The full InChI is InChI=1S/C12H18N2/c1-4-6-12(11(13)5-2)14-8-7-10(3)9-14/h4-6H,1,3,7-9,13H2,2H3/b11-5+,12-6+.
What are the key properties of (2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine?
(2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine has a molecular weight of 190.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(3-methylidenepyrrolidin-1-yl)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 89208105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).