2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine

C21H30ClNO — CID 171538303

IUPAC2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine
SMILESCC1C=CC=CN1.CC1CC1.CCC(C=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO.C6H9N.C4H8/c1-2-9(8-13)7-10-3-5-11(12)6-4-10;1-6-4-2-3-5-7-6;1-4-2-3-4/h3-6,8-9H,2,7H2,1H3;2-7H,1H3;4H,2-3H2,1H3
InChIKeyHYEZBBJRCXDXQG-UHFFFAOYSA-N
MW347.93 g/mol
LogP5.57
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine

2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine (PubChem CID 171538303) has the molecular formula C21H30ClNO and a molecular weight of 347.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine
PubChem CID171538303
Molecular FormulaC21H30ClNO
Molecular Weight347.93 g/mol
Exact Mass347.20
IUPAC Name2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine
SMILESCC1C=CC=CN1.CC1CC1.CCC(C=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO.C6H9N.C4H8/c1-2-9(8-13)7-10-3-5-11(12)6-4-10;1-6-4-2-3-5-7-6;1-4-2-3-4/h3-6,8-9H,2,7H2,1H3;2-7H,1H3;4H,2-3H2,1H3
InChIKeyHYEZBBJRCXDXQG-UHFFFAOYSA-N
XLogP5.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.93
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine (CID 171538303) is 2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine is CC1C=CC=CN1.CC1CC1.CCC(C=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine?
The InChIKey is HYEZBBJRCXDXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO.C6H9N.C4H8/c1-2-9(8-13)7-10-3-5-11(12)6-4-10;1-6-4-2-3-5-7-6;1-4-2-3-4/h3-6,8-9H,2,7H2,1H3;2-7H,1H3;4H,2-3H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine?
2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine has a molecular weight of 347.93 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]butanal;methylcyclopropane;2-methyl-1,2-dihydropyridine is sourced from PubChem (CID 171538303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).