4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone

C23H27N3O3 — CID 162159181

IUPAC4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone
SMILESCC(=O)c1cc(C)ccn1.Cc1ccnc(C(C)O)c1.Cc1ccnc(C=O)c1
InChIInChI=1S/C8H11NO.C8H9NO.C7H7NO/c2*1-6-3-4-9-8(5-6)7(2)10;1-6-2-3-8-7(4-6)5-9/h3-5,7,10H,1-2H3;3-5H,1-2H3;2-5H,1H3
InChIKeyZMFXQVWPNWMWCI-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.24
Rot. Bonds3

About 4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone

4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone (PubChem CID 162159181) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone
PubChem CID162159181
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone
SMILESCC(=O)c1cc(C)ccn1.Cc1ccnc(C(C)O)c1.Cc1ccnc(C=O)c1
InChIInChI=1S/C8H11NO.C8H9NO.C7H7NO/c2*1-6-3-4-9-8(5-6)7(2)10;1-6-2-3-8-7(4-6)5-9/h3-5,7,10H,1-2H3;3-5H,1-2H3;2-5H,1H3
InChIKeyZMFXQVWPNWMWCI-UHFFFAOYSA-N
XLogP4.24
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-(4-methyl-2-pyridinyl)ethanol
CID 64712746
4-acetylpyridine-2-carbaldehyde;ethane
CID 142622199
6-acetylpyrimidine-4-carbaldehyde
CID 142891374
2-bromo-1-(4-methyl-2-pyridinyl)propan-1-one
CID 71428246
(2S)-2-chloro-1-(4-methyl-2-pyridinyl)propan-1-one
CID 93494177
4-methyl-3-(4-methyl-2-pyridinyl)pentan-2-ol
CID 63200160
2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propanoic acid
CID 170823470
S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
CID 170821423
4-methyl-N-sulfanylpyridine-2-carboxamide
CID 91479980
4-(2-formyl-4-pyridinyl)pyridine-2-carbaldehyde
CID 22625289
4-propan-2-ylpyridine-2-carbaldehyde
CID 87453766
2-amino-2-(4-methyl-2-pyridinyl)acetic acid
CID 55293255

Frequently Asked Questions

What is the IUPAC name of 4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone?
The IUPAC name of 4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone (CID 162159181) is 4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone is CC(=O)c1cc(C)ccn1.Cc1ccnc(C(C)O)c1.Cc1ccnc(C=O)c1.
What is the InChIKey of 4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone?
The InChIKey is ZMFXQVWPNWMWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C8H9NO.C7H7NO/c2*1-6-3-4-9-8(5-6)7(2)10;1-6-2-3-8-7(4-6)5-9/h3-5,7,10H,1-2H3;3-5H,1-2H3;2-5H,1H3.
What are the key properties of 4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone?
4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone has a molecular weight of 393.49 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyridine-2-carbaldehyde;1-(4-methyl-2-pyridinyl)ethanol;1-(4-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 162159181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).