ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine

C13H22N2 — CID 145408587

IUPACethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine
SMILESC=C/C=C\C(=C/C=C)N(CC)N=C.CC
InChIInChI=1S/C11H16N2.C2H6/c1-5-8-10-11(9-6-2)13(7-3)12-4;1-2/h5-6,8-10H,1-2,4,7H2,3H3;1-2H3/b10-8-,11-9+;
InChIKeyAFHCYVZQNKSVEU-UXFBNDMYSA-N
MW206.33 g/mol
LogP3.76
Rot. Bonds6

About ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine

ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine (PubChem CID 145408587) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine.

Molecular Properties

Compound Nameethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine
PubChem CID145408587
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Nameethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine
SMILESC=C/C=C\C(=C/C=C)N(CC)N=C.CC
InChIInChI=1S/C11H16N2.C2H6/c1-5-8-10-11(9-6-2)13(7-3)12-4;1-2/h5-6,8-10H,1-2,4,7H2,3H3;1-2H3/b10-8-,11-9+;
InChIKeyAFHCYVZQNKSVEU-UXFBNDMYSA-N
XLogP3.76
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine?
The IUPAC name of ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine (CID 145408587) is ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine.
What is the SMILES notation for ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine?
The canonical SMILES for ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine is C=C/C=C\C(=C/C=C)N(CC)N=C.CC.
What is the InChIKey of ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine?
The InChIKey is AFHCYVZQNKSVEU-UXFBNDMYSA-N. The full InChI is InChI=1S/C11H16N2.C2H6/c1-5-8-10-11(9-6-2)13(7-3)12-4;1-2/h5-6,8-10H,1-2,4,7H2,3H3;1-2H3/b10-8-,11-9+;.
What are the key properties of ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine?
ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine has a molecular weight of 206.33 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-N-ethyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine is sourced from PubChem (CID 145408587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).