N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane

C13H26N4 — CID 142226043

IUPACN-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane
SMILESC=C/C(=C\C(=C)N)NCCN(C)/C=N/C.CC
InChIInChI=1S/C11H20N4.C2H6/c1-5-11(8-10(2)12)14-6-7-15(4)9-13-3;1-2/h5,8-9,14H,1-2,6-7,12H2,3-4H3;1-2H3/b11-8+,13-9+;
InChIKeyBQHJISPJRRQDOZ-HOIAKSQOSA-N
MW238.38 g/mol
LogP1.73
Rot. Bonds7

About N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane

N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane (PubChem CID 142226043) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane.

Molecular Properties

Compound NameN-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane
PubChem CID142226043
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC NameN-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane
SMILESC=C/C(=C\C(=C)N)NCCN(C)/C=N/C.CC
InChIInChI=1S/C11H20N4.C2H6/c1-5-11(8-10(2)12)14-6-7-15(4)9-13-3;1-2/h5,8-9,14H,1-2,6-7,12H2,3-4H3;1-2H3/b11-8+,13-9+;
InChIKeyBQHJISPJRRQDOZ-HOIAKSQOSA-N
XLogP1.73
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2Z)-penta-2,4-dienylidene]-1,4-dihydroimidazole
CID 88228822
1-[(2Z)-4-[2-(dimethylamino)ethylamino]penta-2,4-dien-2-yl]-2-propan-2-ylguanidine
CID 88235601
(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-imidazole
CID 88244269
N'-[(2E)-4-amino-3-(ethylamino)penta-2,4-dien-2-yl]methanimidamide
CID 89258903
(Z)-N-methyl-1-[4-(methylamino)-1,4-dihydropyrimidin-6-yl]ethene-1,2-diamine
CID 90451995
N-[(2E)-4-chloropenta-2,4-dien-2-yl]-N'-[2-(methylamino)ethyl]methanimidamide
CID 118906538
N'-(1-amino-2-methylprop-2-enyl)-N-[(3Z)-penta-1,3-dien-2-yl]methanimidamide
CID 123298095
(4E,5E)-4-ethylidene-5-prop-2-enylidene-1H-imidazole
CID 123668500
(4E)-4-but-2-enylidene-5-methylidene-1H-imidazole
CID 124018396
N'-methyl-N-[(Z)-1-piperazin-1-ylbut-2-en-2-yl]methanimidamide
CID 126706479
N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide
CID 129180958
N'-ethyl-N-[(2E)-penta-2,4-dien-2-yl]methanimidamide
CID 129253260

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane?
The IUPAC name of N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane (CID 142226043) is N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane.
What is the SMILES notation for N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane?
The canonical SMILES for N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane is C=C/C(=C\C(=C)N)NCCN(C)/C=N/C.CC.
What is the InChIKey of N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane?
The InChIKey is BQHJISPJRRQDOZ-HOIAKSQOSA-N. The full InChI is InChI=1S/C11H20N4.C2H6/c1-5-11(8-10(2)12)14-6-7-15(4)9-13-3;1-2/h5,8-9,14H,1-2,6-7,12H2,3-4H3;1-2H3/b11-8+,13-9+;.
What are the key properties of N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane?
N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane has a molecular weight of 238.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3E)-5-aminohexa-1,3,5-trien-3-yl]amino]ethyl]-N,N'-dimethylmethanimidamide;ethane is sourced from PubChem (CID 142226043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).