N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine

C12H23N3 — CID 134406263

IUPACN-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine
SMILESC=N/C(C)=C\C=C(/C)CNCCNCC
InChIInChI=1S/C12H23N3/c1-5-14-8-9-15-10-11(2)6-7-12(3)13-4/h6-7,14-15H,4-5,8-10H2,1-3H3/b11-6+,12-7-
InChIKeyOELJLPVBXJXLGE-CZIBKUHYSA-N
MW209.34 g/mol
LogP1.74
Rot. Bonds8

About N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine

N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine (PubChem CID 134406263) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine
PubChem CID134406263
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC NameN-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine
SMILESC=N/C(C)=C\C=C(/C)CNCCNCC
InChIInChI=1S/C12H23N3/c1-5-14-8-9-15-10-11(2)6-7-12(3)13-4/h6-7,14-15H,4-5,8-10H2,1-3H3/b11-6+,12-7-
InChIKeyOELJLPVBXJXLGE-CZIBKUHYSA-N
XLogP1.74
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine (CID 134406263) is N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine is C=N/C(C)=C\C=C(/C)CNCCNCC.
What is the InChIKey of N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine?
The InChIKey is OELJLPVBXJXLGE-CZIBKUHYSA-N. The full InChI is InChI=1S/C12H23N3/c1-5-14-8-9-15-10-11(2)6-7-12(3)13-4/h6-7,14-15H,4-5,8-10H2,1-3H3/b11-6+,12-7-.
What are the key properties of N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine?
N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine has a molecular weight of 209.34 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine is sourced from PubChem (CID 134406263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).