1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine

C27H33ClN4O4 — CID 174481283

About 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine

1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine (PubChem CID 174481283) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine
• PubChem CID: 174481283
• Molecular Formula: C27H33ClN4O4
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.22
• IUPAC Name: 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine
• SMILES: CCCCc1c(-c2ccccc2)nnc(Cl)c1CNCC1CCOO1.NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24ClN3O2.C8H9NO2/c1-2-3-9-16-17(13-21-12-15-10-11-24-25-15)19(20)23-22-18(16)14-7-5-4-6-8-14;9-4-6-1-2-7-8(3-6)11-5-10-7/h4-8,15,21H,2-3,9-13H2,1H3;1-3H,4-5,9H2
• InChIKey: KVTOSEBZPCIHTM-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 100.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine?

The IUPAC name of 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine (CID 174481283) is 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine.

What is the SMILES notation for 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine?

The canonical SMILES for 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine is CCCCc1c(-c2ccccc2)nnc(Cl)c1CNCC1CCOO1.NCc1ccc2c(c1)OCO2.

What is the InChIKey of 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine?

The InChIKey is KVTOSEBZPCIHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2.C8H9NO2/c1-2-3-9-16-17(13-21-12-15-10-11-24-25-15)19(20)23-22-18(16)14-7-5-4-6-8-14;9-4-6-1-2-7-8(3-6)11-5-10-7/h4-8,15,21H,2-3,9-13H2,1H3;1-3H,4-5,9H2.

What are the key properties of 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine?

1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine has a molecular weight of 513.04 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine is sourced from PubChem (CID 174481283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).