N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine

C12H14N2O — CID 142944117

IUPACN-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine
SMILESC=C/C(OCc1ccncc1)=C(/C)N=C
InChIInChI=1S/C12H14N2O/c1-4-12(10(2)13-3)15-9-11-5-7-14-8-6-11/h4-8H,1,3,9H2,2H3/b12-10+
InChIKeyDABOKHTWKGWEDN-ZRDIBKRKSA-N
MW202.26 g/mol
LogP2.72
Rot. Bonds5

About N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine

N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine (PubChem CID 142944117) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine
PubChem CID142944117
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC NameN-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine
SMILESC=C/C(OCc1ccncc1)=C(/C)N=C
InChIInChI=1S/C12H14N2O/c1-4-12(10(2)13-3)15-9-11-5-7-14-8-6-11/h4-8H,1,3,9H2,2H3/b12-10+
InChIKeyDABOKHTWKGWEDN-ZRDIBKRKSA-N
XLogP2.72
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

O-(pyridin-4-ylmethyl) ethanethioate
CID 75412608
N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine
CID 142244740
pyridin-4-ylmethoxymethanethioic S-acid
CID 145333664
pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate
CID 166404376
ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate
CID 145065639
pyridin-4-ylmethyl N-(diaminomethylidene)carbamate
CID 175822954
N-methylidene-N'-(pyridin-4-ylmethyl)propanimidamide
CID 123793658
pyridin-4-ylmethyl 2-(4-aminophenyl)acetate
CID 61321694
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
trimethyl(pyridin-4-ylmethoxy)silane
CID 45117506
N-methylidene-2-pyridin-4-ylacetamide
CID 163641230
benzyl N-methylprop-2-enimidate
CID 123917828

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine?
The IUPAC name of N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine (CID 142944117) is N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine.
What is the SMILES notation for N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine?
The canonical SMILES for N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine is C=C/C(OCc1ccncc1)=C(/C)N=C.
What is the InChIKey of N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine?
The InChIKey is DABOKHTWKGWEDN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H14N2O/c1-4-12(10(2)13-3)15-9-11-5-7-14-8-6-11/h4-8H,1,3,9H2,2H3/b12-10+.
What are the key properties of N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine?
N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine has a molecular weight of 202.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3-(pyridin-4-ylmethoxy)penta-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 142944117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).