N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine

C13H24N2O — CID 134406474

IUPACN-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine
SMILESC=N/C(C)=C\C=C(/C)OC(C)CCNCC
InChIInChI=1S/C13H24N2O/c1-6-15-10-9-13(4)16-12(3)8-7-11(2)14-5/h7-8,13,15H,5-6,9-10H2,1-4H3/b11-7-,12-8+
InChIKeyBGLVZOQTKVCVJV-NTLHZVPKSA-N
MW224.35 g/mol
LogP2.90
Rot. Bonds8

About N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine

N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine (PubChem CID 134406474) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine
PubChem CID134406474
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC NameN-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine
SMILESC=N/C(C)=C\C=C(/C)OC(C)CCNCC
InChIInChI=1S/C13H24N2O/c1-6-15-10-9-13(4)16-12(3)8-7-11(2)14-5/h7-8,13,15H,5-6,9-10H2,1-4H3/b11-7-,12-8+
InChIKeyBGLVZOQTKVCVJV-NTLHZVPKSA-N
XLogP2.90
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine?
The IUPAC name of N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine (CID 134406474) is N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine.
What is the SMILES notation for N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine?
The canonical SMILES for N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine is C=N/C(C)=C\C=C(/C)OC(C)CCNCC.
What is the InChIKey of N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine?
The InChIKey is BGLVZOQTKVCVJV-NTLHZVPKSA-N. The full InChI is InChI=1S/C13H24N2O/c1-6-15-10-9-13(4)16-12(3)8-7-11(2)14-5/h7-8,13,15H,5-6,9-10H2,1-4H3/b11-7-,12-8+.
What are the key properties of N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine?
N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine has a molecular weight of 224.35 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]oxybutan-1-amine is sourced from PubChem (CID 134406474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).