ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen

C14H27N3 — CID 145197662

IUPACethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen
SMILESC#CC1CCN(/C(N)=C/C=C(/C)N)CC1.CC.[H][H]
InChIInChI=1S/C12H19N3.C2H6.H2/c1-3-11-6-8-15(9-7-11)12(14)5-4-10(2)13;1-2;/h1,4-5,11H,6-9,13-14H2,2H3;1-2H3;1H/b10-4-,12-5+;;
InChIKeyZQFUTALADKXUBT-SZYWNUTCSA-N
MW237.39 g/mol
LogP2.27
Rot. Bonds2

About ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen

ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen (PubChem CID 145197662) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen.

Molecular Properties

Compound Nameethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen
PubChem CID145197662
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Nameethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen
SMILESC#CC1CCN(/C(N)=C/C=C(/C)N)CC1.CC.[H][H]
InChIInChI=1S/C12H19N3.C2H6.H2/c1-3-11-6-8-15(9-7-11)12(14)5-4-10(2)13;1-2;/h1,4-5,11H,6-9,13-14H2,2H3;1-2H3;1H/b10-4-,12-5+;;
InChIKeyZQFUTALADKXUBT-SZYWNUTCSA-N
XLogP2.27
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.27
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
(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
(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine
CID 145197663

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen?
The IUPAC name of ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen (CID 145197662) is ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen.
What is the SMILES notation for ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen?
The canonical SMILES for ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen is C#CC1CCN(/C(N)=C/C=C(/C)N)CC1.CC.[H][H].
What is the InChIKey of ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen?
The InChIKey is ZQFUTALADKXUBT-SZYWNUTCSA-N. The full InChI is InChI=1S/C12H19N3.C2H6.H2/c1-3-11-6-8-15(9-7-11)12(14)5-4-10(2)13;1-2;/h1,4-5,11H,6-9,13-14H2,2H3;1-2H3;1H/b10-4-,12-5+;;.
What are the key properties of ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen?
ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen has a molecular weight of 237.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z)-1-(4-ethynylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;molecular hydrogen is sourced from PubChem (CID 145197662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).