(2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine

C13H22N2O — CID 146187107

IUPAC(2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(N)=C/C)OCCN1CCCC1
InChIInChI=1S/C13H22N2O/c1-3-13(14)7-6-12(2)16-11-10-15-8-4-5-9-15/h3,6-7H,2,4-5,8-11,14H2,1H3/b7-6-,13-3+
InChIKeyWJIOEVQQBSLXBI-YZWNIHMXSA-N
MW222.33 g/mol
LogP2.03
Rot. Bonds6

About (2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine

(2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine (PubChem CID 146187107) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine
PubChem CID146187107
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(N)=C/C)OCCN1CCCC1
InChIInChI=1S/C13H22N2O/c1-3-13(14)7-6-12(2)16-11-10-15-8-4-5-9-15/h3,6-7H,2,4-5,8-11,14H2,1H3/b7-6-,13-3+
InChIKeyWJIOEVQQBSLXBI-YZWNIHMXSA-N
XLogP2.03
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 67715089
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CID 88957062
1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine
CID 123624512
2-(1-Ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine
CID 123967918
(3Z,5Z)-6-N-[(E)-3-methylpent-2-en-2-yl]-5-(2-pyrrolidin-1-ylethoxy)hepta-1,3,5-triene-2,6-diamine
CID 129236607
ethane;(4E,5E)-4-ethylidene-2-methyl-5-prop-2-enylidene-1,3-oxazolidine
CID 142971050
(3Z)-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-2-amine
CID 144398265
ethane;(1E)-1-(4-ethenyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)buta-1,3-dien-2-amine
CID 145701876
4-[(3R)-1-methylpyrrolidin-3-yl]oxy-1-propan-2-yl-2H-pyridin-3-amine
CID 164107039
5-(1-Methylpyrrolidin-3-yl)oxy-1,2-dihydropyridine
CID 173024593
(2R)-2-[(Z)-2-aminobut-2-enoxy]-N-ethyl-N-methylbutan-1-amine
CID 175624096

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine (CID 146187107) is (2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine is C=C(/C=C\C(N)=C/C)OCCN1CCCC1.
What is the InChIKey of (2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine?
The InChIKey is WJIOEVQQBSLXBI-YZWNIHMXSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-13(14)7-6-12(2)16-11-10-15-8-4-5-9-15/h3,6-7H,2,4-5,8-11,14H2,1H3/b7-6-,13-3+.
What are the key properties of (2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine?
(2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine has a molecular weight of 222.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 146187107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).