benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde

C13H15N3O — CID 143052286

IUPACbenzene-1,4-diamine;2-methylpyridine-3-carbaldehyde
SMILESCc1ncccc1C=O.Nc1ccc(N)cc1
InChIInChI=1S/C7H7NO.C6H8N2/c1-6-7(5-9)3-2-4-8-6;7-5-1-2-6(8)4-3-5/h2-5H,1H3;1-4H,7-8H2
InChIKeyJGPOEQIFRKJAOL-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.05
Rot. Bonds1

About benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde

benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde (PubChem CID 143052286) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde.

Molecular Properties

Compound Namebenzene-1,4-diamine;2-methylpyridine-3-carbaldehyde
PubChem CID143052286
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Namebenzene-1,4-diamine;2-methylpyridine-3-carbaldehyde
SMILESCc1ncccc1C=O.Nc1ccc(N)cc1
InChIInChI=1S/C7H7NO.C6H8N2/c1-6-7(5-9)3-2-4-8-6;7-5-1-2-6(8)4-3-5/h2-5H,1H3;1-4H,7-8H2
InChIKeyJGPOEQIFRKJAOL-UHFFFAOYSA-N
XLogP2.05
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(2-methyl-3-pyridinyl)benzaldehyde
CID 146405666
2,3-dimethylpyridine;formamide;hydrate
CID 175110807
ethane;ethanimidamide;2-methylpyridine-3-carbaldehyde;2-methylpyrido[2,3-d]pyrimidine
CID 158890114
2-aminosulfanylpyridine-3-carbaldehyde
CID 155744539
2-methylpyridin-3-amine;hydroiodide
CID 172837374
azane;2-methylpyridin-3-amine
CID 67996717
carbon dioxide;2-methylpyridin-3-amine
CID 157100546
3-formylpyridine-2-sulfonic acid
CID 87563681
(3-formyl-2-pyridinyl)boronic acid
CID 130822828
[(3-formyl-2-pyridinyl)amino]-methylazanide;rubidium(1+)
CID 170788982
2-(ethylamino)pyridine-3-carbaldehyde
CID 15561922
3-methylpyridazine-4-carbaldehyde
CID 12682580

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde?
The IUPAC name of benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde (CID 143052286) is benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde.
What is the SMILES notation for benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde?
The canonical SMILES for benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde is Cc1ncccc1C=O.Nc1ccc(N)cc1.
What is the InChIKey of benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde?
The InChIKey is JGPOEQIFRKJAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO.C6H8N2/c1-6-7(5-9)3-2-4-8-6;7-5-1-2-6(8)4-3-5/h2-5H,1H3;1-4H,7-8H2.
What are the key properties of benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde?
benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde has a molecular weight of 229.28 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;2-methylpyridine-3-carbaldehyde is sourced from PubChem (CID 143052286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).