(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine

C15H27N3 — CID 156743896

IUPAC(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine
SMILESC=C(/C=C(C)/N=C/C)NCCN1CCCC1(C)C
InChIInChI=1S/C15H27N3/c1-6-16-13(2)12-14(3)17-9-11-18-10-7-8-15(18,4)5/h6,12,17H,3,7-11H2,1-2,4-5H3/b13-12+,16-6+
InChIKeyZITDQJOQIADEBG-NPJPPYHVSA-N
MW249.40 g/mol
LogP2.96
Rot. Bonds6

About (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine

(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine (PubChem CID 156743896) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine
PubChem CID156743896
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine
SMILESC=C(/C=C(C)/N=C/C)NCCN1CCCC1(C)C
InChIInChI=1S/C15H27N3/c1-6-16-13(2)12-14(3)17-9-11-18-10-7-8-15(18,4)5/h6,12,17H,3,7-11H2,1-2,4-5H3/b13-12+,16-6+
InChIKeyZITDQJOQIADEBG-NPJPPYHVSA-N
XLogP2.96
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine
CID 123374901
(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane
CID 156743895

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine?
The IUPAC name of (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine (CID 156743896) is (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine?
The canonical SMILES for (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine is C=C(/C=C(C)/N=C/C)NCCN1CCCC1(C)C.
What is the InChIKey of (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine?
The InChIKey is ZITDQJOQIADEBG-NPJPPYHVSA-N. The full InChI is InChI=1S/C15H27N3/c1-6-16-13(2)12-14(3)17-9-11-18-10-7-8-15(18,4)5/h6,12,17H,3,7-11H2,1-2,4-5H3/b13-12+,16-6+.
What are the key properties of (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine?
(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine has a molecular weight of 249.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine is sourced from PubChem (CID 156743896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).