(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine

C12H19N3 — CID 145197663

IUPAC(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine
SMILESC#CC1CCN(/C(N)=C/C=C(/C)N)CC1
InChIInChI=1S/C12H19N3/c1-3-11-6-8-15(9-7-11)12(14)5-4-10(2)13/h1,4-5,11H,6-9,13-14H2,2H3/b10-4-,12-5+
InChIKeyRECBHEJCUCNLKB-JUIRWTBGSA-N
MW205.31 g/mol
LogP0.99
Rot. Bonds2

About (1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine

(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine (PubChem CID 145197663) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is (1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine
PubChem CID145197663
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine
SMILESC#CC1CCN(/C(N)=C/C=C(/C)N)CC1
InChIInChI=1S/C12H19N3/c1-3-11-6-8-15(9-7-11)12(14)5-4-10(2)13/h1,4-5,11H,6-9,13-14H2,2H3/b10-4-,12-5+
InChIKeyRECBHEJCUCNLKB-JUIRWTBGSA-N
XLogP0.99
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E,3Z)-1-[(3R,4S)-3-fluoro-4-propan-2-ylpiperidin-1-yl]hexa-1,3-dien-5-yne-1,4-diamine
CID 88534415
(1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine
CID 88534427
(1E,3Z)-1-(4-amino-4-methylpiperidin-1-yl)penta-1,3-diene-1,4-diamine
CID 134406435
(1E,3Z)-1-piperidin-1-ylpenta-1,3-diene-1,4-diamine
CID 134406452
(1E,3Z)-1-[(3R)-3-methylpiperidin-1-yl]penta-1,3-diene-1,4-diamine
CID 134406497
(1E,3Z)-1-(3-propylpiperidin-1-yl)penta-1,3-diene-1,4-diamine
CID 134406583
ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen
CID 145197662
(1E,3Z)-1-(4-amino-4-methylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;ethane
CID 145197936
ethane;(1E,3Z)-1-piperidin-1-ylpenta-1,3-diene-1,4-diamine
CID 145198069

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine (CID 145197663) is (1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine is C#CC1CCN(/C(N)=C/C=C(/C)N)CC1.
What is the InChIKey of (1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine?
The InChIKey is RECBHEJCUCNLKB-JUIRWTBGSA-N. The full InChI is InChI=1S/C12H19N3/c1-3-11-6-8-15(9-7-11)12(14)5-4-10(2)13/h1,4-5,11H,6-9,13-14H2,2H3/b10-4-,12-5+.
What are the key properties of (1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine?
(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine has a molecular weight of 205.31 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 145197663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).