ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine

C14H29N3 — CID 166120619

IUPACethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine
SMILESC=C/C=N/C=C(\CC)CN(CC)CCN.CC
InChIInChI=1S/C12H23N3.C2H6/c1-4-8-14-10-12(5-2)11-15(6-3)9-7-13;1-2/h4,8,10H,1,5-7,9,11,13H2,2-3H3;1-2H3/b12-10+,14-8+;
InChIKeyMZFGJSAFEXEGEC-KVVWYCEISA-N
MW239.41 g/mol
LogP2.84
Rot. Bonds8

About ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine

ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine (PubChem CID 166120619) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine.

Molecular Properties

Compound Nameethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine
PubChem CID166120619
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Nameethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine
SMILESC=C/C=N/C=C(\CC)CN(CC)CCN.CC
InChIInChI=1S/C12H23N3.C2H6/c1-4-8-14-10-12(5-2)11-15(6-3)9-7-13;1-2/h4,8,10H,1,5-7,9,11,13H2,2-3H3;1-2H3/b12-10+,14-8+;
InChIKeyMZFGJSAFEXEGEC-KVVWYCEISA-N
XLogP2.84
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine?
The IUPAC name of ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine (CID 166120619) is ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine.
What is the SMILES notation for ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine?
The canonical SMILES for ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine is C=C/C=N/C=C(\CC)CN(CC)CCN.CC.
What is the InChIKey of ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine?
The InChIKey is MZFGJSAFEXEGEC-KVVWYCEISA-N. The full InChI is InChI=1S/C12H23N3.C2H6/c1-4-8-14-10-12(5-2)11-15(6-3)9-7-13;1-2/h4,8,10H,1,5-7,9,11,13H2,2-3H3;1-2H3/b12-10+,14-8+;.
What are the key properties of ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine?
ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine has a molecular weight of 239.41 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine is sourced from PubChem (CID 166120619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).