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

C19H39N3 — CID 156743895

IUPAC(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane
SMILESC=C(/C=C(C)/N=C/C)NCCN1CCCC1(C)C.CC.CC
InChIInChI=1S/C15H27N3.2C2H6/c1-6-16-13(2)12-14(3)17-9-11-18-10-7-8-15(18,4)5;2*1-2/h6,12,17H,3,7-11H2,1-2,4-5H3;2*1-2H3/b13-12+,16-6+;;
InChIKeyRNCDCMDEOQENPE-JOYNWSMSSA-N
MW309.54 g/mol
LogP5.01
Rot. Bonds6

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

(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane (PubChem CID 156743895) has the molecular formula C19H39N3 and a molecular weight of 309.54 g/mol. Its IUPAC name is (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane.

Molecular Properties

Compound Name(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane
PubChem CID156743895
Molecular FormulaC19H39N3
Molecular Weight309.54 g/mol
Exact Mass309.31
IUPAC Name(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane
SMILESC=C(/C=C(C)/N=C/C)NCCN1CCCC1(C)C.CC.CC
InChIInChI=1S/C15H27N3.2C2H6/c1-6-16-13(2)12-14(3)17-9-11-18-10-7-8-15(18,4)5;2*1-2/h6,12,17H,3,7-11H2,1-2,4-5H3;2*1-2H3/b13-12+,16-6+;;
InChIKeyRNCDCMDEOQENPE-JOYNWSMSSA-N
XLogP5.01
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.54
LogP ≤ 55.01
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

(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine
CID 156743896

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;ethane?
The IUPAC name of (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane (CID 156743895) is (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane.
What is the SMILES notation for (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane?
The canonical SMILES for (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane is C=C(/C=C(C)/N=C/C)NCCN1CCCC1(C)C.CC.CC.
What is the InChIKey of (3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane?
The InChIKey is RNCDCMDEOQENPE-JOYNWSMSSA-N. The full InChI is InChI=1S/C15H27N3.2C2H6/c1-6-16-13(2)12-14(3)17-9-11-18-10-7-8-15(18,4)5;2*1-2/h6,12,17H,3,7-11H2,1-2,4-5H3;2*1-2H3/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;ethane?
(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine;ethane has a molecular weight of 309.54 g/mol, XLogP of 5.01, 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;ethane is sourced from PubChem (CID 156743895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).