ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine

C12H26N4 — CID 145198187

IUPACethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)N1CCNCC1C.CC
InChIInChI=1S/C10H20N4.C2H6/c1-8(11)3-4-10(12)14-6-5-13-7-9(14)2;1-2/h3-4,9,13H,5-7,11-12H2,1-2H3;1-2H3/b8-3-,10-4+;
InChIKeyZKRGAWFTXBNRDF-KQLUFPLESA-N
MW226.37 g/mol
LogP0.97
Rot. Bonds2

About ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine

ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine (PubChem CID 145198187) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Nameethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine
PubChem CID145198187
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Nameethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)N1CCNCC1C.CC
InChIInChI=1S/C10H20N4.C2H6/c1-8(11)3-4-10(12)14-6-5-13-7-9(14)2;1-2/h3-4,9,13H,5-7,11-12H2,1-2H3;1-2H3/b8-3-,10-4+;
InChIKeyZKRGAWFTXBNRDF-KQLUFPLESA-N
XLogP0.97
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine
CID 129212975
(1E,3Z)-1-[2-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 134406643
(1E,3Z)-1-[3-[difluoro(phosphanyl)methyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 134406739
ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145197589
(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145197590
1-(1-piperazin-1-ylethyl)-2H-pyridin-4-amine
CID 19068068
(1E,3Z)-1-piperazin-1-ylhexa-1,3,5-trien-1-amine
CID 89109784
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazine
CID 89117790
(2E,4E)-4-(1,3-diazinan-1-yl)hepta-2,4,6-trien-3-amine
CID 89275770
2-[4-(6-Methyl-1,2-dihydropyridin-3-yl)piperazin-1-yl]ethanamine
CID 118423080
N-butan-2-yl-6-ethylidene-3-methyl-5-prop-2-enylidene-1,4-dihydropyrazin-2-amine
CID 123156396
1-Hexa-1,3,5-trien-3-yl-3-methylpiperazine
CID 123835356

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine?
The IUPAC name of ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine (CID 145198187) is ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine.
What is the SMILES notation for ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine?
The canonical SMILES for ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine is C/C(N)=C/C=C(\N)N1CCNCC1C.CC.
What is the InChIKey of ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine?
The InChIKey is ZKRGAWFTXBNRDF-KQLUFPLESA-N. The full InChI is InChI=1S/C10H20N4.C2H6/c1-8(11)3-4-10(12)14-6-5-13-7-9(14)2;1-2/h3-4,9,13H,5-7,11-12H2,1-2H3;1-2H3/b8-3-,10-4+;.
What are the key properties of ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine?
ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine has a molecular weight of 226.37 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z)-1-(2-methylpiperazin-1-yl)penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 145198187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).