(3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine

C11H19N3 — CID 166484186

IUPAC(3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine
SMILESC=C(N)/C=C\N=C(/C)N1CCCC1C
InChIInChI=1S/C11H19N3/c1-9(12)6-7-13-11(3)14-8-4-5-10(14)2/h6-7,10H,1,4-5,8,12H2,2-3H3/b7-6-,13-11+
InChIKeyJIMRZZWPLMWLKE-JOQAGRFJSA-N
MW193.29 g/mol
LogP1.88
Rot. Bonds2

About (3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine

(3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine (PubChem CID 166484186) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is (3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine
PubChem CID166484186
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name(3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine
SMILESC=C(N)/C=C\N=C(/C)N1CCCC1C
InChIInChI=1S/C11H19N3/c1-9(12)6-7-13-11(3)14-8-4-5-10(14)2/h6-7,10H,1,4-5,8,12H2,2-3H3/b7-6-,13-11+
InChIKeyJIMRZZWPLMWLKE-JOQAGRFJSA-N
XLogP1.88
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine?
The IUPAC name of (3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine (CID 166484186) is (3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine is C=C(N)/C=C\N=C(/C)N1CCCC1C.
What is the InChIKey of (3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine?
The InChIKey is JIMRZZWPLMWLKE-JOQAGRFJSA-N. The full InChI is InChI=1S/C11H19N3/c1-9(12)6-7-13-11(3)14-8-4-5-10(14)2/h6-7,10H,1,4-5,8,12H2,2-3H3/b7-6-,13-11+.
What are the key properties of (3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine?
(3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine has a molecular weight of 193.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[1-(2-methylpyrrolidin-1-yl)ethylideneamino]buta-1,3-dien-2-amine is sourced from PubChem (CID 166484186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).