3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine

C18H23N3O2 — CID 162738369

IUPAC3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine
SMILESCN/N=C(\C)c1cccc(C)n1.O=CCCc1ccc(O)cc1
InChIInChI=1S/C9H13N3.C9H10O2/c1-7-5-4-6-9(11-7)8(2)12-10-3;10-7-1-2-8-3-5-9(11)6-4-8/h4-6,10H,1-3H3;3-7,11H,1-2H2/b12-8+;
InChIKeyLNVXCHYEQMEBPP-MXZHIVQLSA-N
MW313.40 g/mol
LogP2.86
Rot. Bonds5

About 3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine

3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine (PubChem CID 162738369) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine
PubChem CID162738369
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine
SMILESCN/N=C(\C)c1cccc(C)n1.O=CCCc1ccc(O)cc1
InChIInChI=1S/C9H13N3.C9H10O2/c1-7-5-4-6-9(11-7)8(2)12-10-3;10-7-1-2-8-3-5-9(11)6-4-8/h4-6,10H,1-3H3;3-7,11H,1-2H2/b12-8+;
InChIKeyLNVXCHYEQMEBPP-MXZHIVQLSA-N
XLogP2.86
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropanal;3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-ol
CID 172961316
(E)-1-(6-methyl-2-pyridinyl)-N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]ethanimine
CID 50989515
6-methyl-N'-(methylamino)pyridine-2-carboximidamide
CID 14328308
2-(6-methyl-2-pyridinyl)-2-oxoacetaldehyde
CID 138745188
N-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]pyridine-3-carboxamide
CID 20843946
2-[6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]-2-pyridinyl]acetaldehyde
CID 87170194
4-[3-[(6-methyl-2-pyridinyl)methylamino]butyl]phenol
CID 62322123
N-[2-(3-hydroxyphenyl)ethyl]-6-methylpyridine-2-carboxamide
CID 110483053
6-[3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropyl]pyridine-2-carbaldehyde
CID 87170147
6-methylpyridine-2-carbonyl iodide
CID 154552361
N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
CID 122463126
ethane;1-[6-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanone
CID 158021685

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine?
The IUPAC name of 3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine (CID 162738369) is 3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine.
What is the SMILES notation for 3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine?
The canonical SMILES for 3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine is CN/N=C(\C)c1cccc(C)n1.O=CCCc1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine?
The InChIKey is LNVXCHYEQMEBPP-MXZHIVQLSA-N. The full InChI is InChI=1S/C9H13N3.C9H10O2/c1-7-5-4-6-9(11-7)8(2)12-10-3;10-7-1-2-8-3-5-9(11)6-4-8/h4-6,10H,1-3H3;3-7,11H,1-2H2/b12-8+;.
What are the key properties of 3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine?
3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine has a molecular weight of 313.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)propanal;N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]methanamine is sourced from PubChem (CID 162738369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).