N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine

C19H24ClFN4 — CID 128994458

About N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine

N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine (PubChem CID 128994458) has the molecular formula C19H24ClFN4 and a molecular weight of 362.88 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine.

Molecular Properties

• Compound Name: N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
• PubChem CID: 128994458
• Molecular Formula: C19H24ClFN4
• Molecular Weight: 362.88 g/mol
• Exact Mass: 362.17
• IUPAC Name: N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
• SMILES: Cn1ccnc1CN(Cc1cccc(Cl)c1F)C1CC12CCNCC2
• InChI: InChI=1S/C19H24ClFN4/c1-24-10-9-23-17(24)13-25(12-14-3-2-4-15(20)18(14)21)16-11-19(16)5-7-22-8-6-19/h2-4,9-10,16,22H,5-8,11-13H2,1H3
• InChIKey: MDWCVWSFZIKJJT-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.88
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?

The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine (CID 128994458) is N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine.

What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?

The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine is Cn1ccnc1CN(Cc1cccc(Cl)c1F)C1CC12CCNCC2.

What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?

The InChIKey is MDWCVWSFZIKJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4/c1-24-10-9-23-17(24)13-25(12-14-3-2-4-15(20)18(14)21)16-11-19(16)5-7-22-8-6-19/h2-4,9-10,16,22H,5-8,11-13H2,1H3.

What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?

N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine has a molecular weight of 362.88 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine is sourced from PubChem (CID 128994458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).