ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine

C13H29N3 — CID 177223374

IUPACethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine
SMILESC/C=C(N)\C=N/C(C)N1CCCCC1.CC.[H][H]
InChIInChI=1S/C11H21N3.C2H6.H2/c1-3-11(12)9-13-10(2)14-7-5-4-6-8-14;1-2;/h3,9-10H,4-8,12H2,1-2H3;1-2H3;1H/b11-3+,13-9-;;
InChIKeyZPJFAAYHMKBIME-MSEONJBQSA-N
MW227.40 g/mol
LogP3.02
Rot. Bonds3

About ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine

ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine (PubChem CID 177223374) has the molecular formula C13H29N3 and a molecular weight of 227.40 g/mol. Its IUPAC name is ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine.

Molecular Properties

Compound Nameethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine
PubChem CID177223374
Molecular FormulaC13H29N3
Molecular Weight227.40 g/mol
Exact Mass227.24
IUPAC Nameethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine
SMILESC/C=C(N)\C=N/C(C)N1CCCCC1.CC.[H][H]
InChIInChI=1S/C11H21N3.C2H6.H2/c1-3-11(12)9-13-10(2)14-7-5-4-6-8-14;1-2;/h3,9-10H,4-8,12H2,1-2H3;1-2H3;1H/b11-3+,13-9-;;
InChIKeyZPJFAAYHMKBIME-MSEONJBQSA-N
XLogP3.02
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Pentyl-2,3,4,4a-tetrahydropyrrolo[2,3-b]pyrazine
CID 66971374
6-methyl-2-piperidin-1-yl-1H-pyrimidin-2-amine
CID 68004596
(E)-2-piperidin-1-ylbut-2-en-1-imine
CID 123625477
ethene;(E)-1-[(Z)-ethylideneamino]-1-piperidin-1-ylprop-1-en-2-amine
CID 142097620
(E)-3-(1-piperidin-1-ylethenylimino)prop-1-ene-1,2-diamine
CID 173478263
4-(1-Methylpiperidin-4-yl)iminobut-2-en-2-amine
CID 173766079
6-methyl-1-pentyl-2H-pyrimidine
CID 175688589
(E)-N-methyl-2-piperidin-1-ylbut-2-en-1-imine
CID 13699558
(E)-N-butyl-2-piperidin-1-ylbut-2-en-1-imine
CID 13699560
(Z)-N-methyl-2-piperidin-1-ylbut-2-en-1-imine
CID 21629331
(Z)-N-butyl-2-piperidin-1-ylbut-2-en-1-imine
CID 23240096
(E)-1-[(Z)-ethylideneamino]-1-piperidin-1-ylprop-1-en-2-amine
CID 142097621

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine?
The IUPAC name of ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine (CID 177223374) is ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine.
What is the SMILES notation for ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine?
The canonical SMILES for ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine is C/C=C(N)\C=N/C(C)N1CCCCC1.CC.[H][H].
What is the InChIKey of ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine?
The InChIKey is ZPJFAAYHMKBIME-MSEONJBQSA-N. The full InChI is InChI=1S/C11H21N3.C2H6.H2/c1-3-11(12)9-13-10(2)14-7-5-4-6-8-14;1-2;/h3,9-10H,4-8,12H2,1-2H3;1-2H3;1H/b11-3+,13-9-;;.
What are the key properties of ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine?
ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine has a molecular weight of 227.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;(E,1Z)-1-(1-piperidin-1-ylethylimino)but-2-en-2-amine is sourced from PubChem (CID 177223374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).