1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride

C17H22Cl3N3O2 — CID 119632342

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (PubChem CID 119632342) has the molecular formula C17H22Cl3N3O2 and a molecular weight of 406.74 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
• PubChem CID: 119632342
• Molecular Formula: C17H22Cl3N3O2
• Molecular Weight: 406.74 g/mol
• Exact Mass: 405.08
• IUPAC Name: 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
• SMILES: Cl.Cl.NCC1CCCN1C(=O)CCc1ncc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C17H20ClN3O2.2ClH/c18-13-5-3-12(4-6-13)15-11-20-16(23-15)7-8-17(22)21-9-1-2-14(21)10-19;;/h3-6,11,14H,1-2,7-10,19H2;2*1H
• InChIKey: MCJOHFUALUMMNK-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 72.36 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	406.74
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (CID 119632342) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.

What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is Cl.Cl.NCC1CCCN1C(=O)CCc1ncc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

The InChIKey is MCJOHFUALUMMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2.2ClH/c18-13-5-3-12(4-6-13)15-11-20-16(23-15)7-8-17(22)21-9-1-2-14(21)10-19;;/h3-6,11,14H,1-2,7-10,19H2;2*1H.

What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride has a molecular weight of 406.74 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119632342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).