N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine

C13H18N2 — CID 91282112

IUPACN-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine
SMILESC=NC=C(N=C)C(C=CCC)=CC=CC
InChIInChI=1S/C13H18N2/c1-5-7-9-12(10-8-6-2)13(15-4)11-14-3/h5,7-11H,3-4,6H2,1-2H3
InChIKeyVGLPGFIVNJDRLK-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.70
Rot. Bonds6

About N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine

N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine (PubChem CID 91282112) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine.

Molecular Properties

Compound NameN-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine
PubChem CID91282112
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC NameN-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine
SMILESC=NC=C(N=C)C(C=CCC)=CC=CC
InChIInChI=1S/C13H18N2/c1-5-7-9-12(10-8-6-2)13(15-4)11-14-3/h5,7-11H,3-4,6H2,1-2H3
InChIKeyVGLPGFIVNJDRLK-UHFFFAOYSA-N
XLogP3.70
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E,3E)-2-fluorohexa-1,3-dienyl]methanimine
CID 165151838
(2E,4Z)-2-[(E)-3-aminoprop-1-enyl]hexa-2,4-dienamide
CID 166872953
N-[(3E)-hexa-1,3-dien-2-yl]ethanimine
CID 148865556
N-[(1Z,3E)-2-ethenyl-3-(methylideneamino)penta-1,3-dienyl]methanimine
CID 130351407
(3Z,5Z,6Z)-4-[(Z)-prop-1-enyl]-5-propylidenenona-1,3,6-triene
CID 142312550
N-hexa-1,3-dienylmethanimine
CID 123963868
N-[(2E,4Z)-2-[(Z)-but-1-enyl]hexa-2,4-dienyl]-N-methylacetamide
CID 143012155
(E,2E,3Z)-3-ethylidene-N-methyl-2-prop-2-enylidenehept-4-en-1-imine
CID 142143345
methane;(2Z,4E,7E,8Z)-6-methyl-5-[(Z)-prop-1-enyl]-7-prop-2-enylideneundeca-2,4,8-triene
CID 143782446
N-[(1E,3Z)-1-iodopenta-1,3-dienyl]methanimine
CID 163860981
N-[(2Z,4E,6Z)-4-ethenylocta-2,4,6-trien-3-yl]butan-2-imine
CID 155717476
acetamide;(4E,6E)-4-[(Z)-prop-1-enyl]nona-4,6-dien-3-one
CID 143358490

Frequently Asked Questions

What is the IUPAC name of N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine?
The IUPAC name of N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine (CID 91282112) is N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine.
What is the SMILES notation for N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine?
The canonical SMILES for N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine is C=NC=C(N=C)C(C=CCC)=CC=CC.
What is the InChIKey of N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine?
The InChIKey is VGLPGFIVNJDRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-5-7-9-12(10-8-6-2)13(15-4)11-14-3/h5,7-11H,3-4,6H2,1-2H3.
What are the key properties of N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine?
N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine has a molecular weight of 202.30 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-but-1-enyl-2-(methylideneamino)hepta-1,3,5-trienyl]methanimine is sourced from PubChem (CID 91282112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).