(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid

C23H23ClN4O6 — CID 169436384

About (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid

(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid (PubChem CID 169436384) has the molecular formula C23H23ClN4O6 and a molecular weight of 486.91 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid
• PubChem CID: 169436384
• Molecular Formula: C23H23ClN4O6
• Molecular Weight: 486.91 g/mol
• Exact Mass: 486.13
• IUPAC Name: (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid
• SMILES: CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C16H19ClN2.C7H4N2O6/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h3-9,11,15H,10,12H2,1-2H3;1-3H,(H,10,11)/t15-;/m1./s1
• InChIKey: JSXNSMMRWKWCFR-XFULWGLBSA-N
• XLogP: 5.02
• TPSA: 139.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.91
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid?

The IUPAC name of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid (CID 169436384) is (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid is CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid?

The InChIKey is JSXNSMMRWKWCFR-XFULWGLBSA-N. The full InChI is InChI=1S/C16H19ClN2.C7H4N2O6/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h3-9,11,15H,10,12H2,1-2H3;1-3H,(H,10,11)/t15-;/m1./s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid?

(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid has a molecular weight of 486.91 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid is sourced from PubChem (CID 169436384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).