1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde

C32H40ClN5O5 — CID 145278909

About 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde

1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde (PubChem CID 145278909) has the molecular formula C32H40ClN5O5 and a molecular weight of 610.16 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde.

Molecular Properties

• Compound Name: 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde
• PubChem CID: 145278909
• Molecular Formula: C32H40ClN5O5
• Molecular Weight: 610.16 g/mol
• Exact Mass: 609.27
• IUPAC Name: 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde
• SMILES: C=O.CNC1CCN(c2ccc(N)cc2)C1.COc1cc2nccc(Oc3cc(N)ccc3C)c2cc1OC.O=CCCl
• InChI: InChI=1S/C18H18N2O3.C11H17N3.C2H3ClO.CH2O/c1-11-4-5-12(19)8-16(11)23-15-6-7-20-14-10-18(22-3)17(21-2)9-13(14)15;1-13-10-6-7-14(8-10)11-4-2-9(12)3-5-11;3-1-2-4;1-2/h4-10H,19H2,1-3H3;2-5,10,13H,6-8,12H2,1H3;2H,1H2;1H2
• InChIKey: DEGJXAKYQQAWKI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 142.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.16
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde?

The IUPAC name of 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde (CID 145278909) is 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde.

What is the SMILES notation for 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde?

The canonical SMILES for 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde is C=O.CNC1CCN(c2ccc(N)cc2)C1.COc1cc2nccc(Oc3cc(N)ccc3C)c2cc1OC.O=CCCl.

What is the InChIKey of 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde?

The InChIKey is DEGJXAKYQQAWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3.C11H17N3.C2H3ClO.CH2O/c1-11-4-5-12(19)8-16(11)23-15-6-7-20-14-10-18(22-3)17(21-2)9-13(14)15;1-13-10-6-7-14(8-10)11-4-2-9(12)3-5-11;3-1-2-4;1-2/h4-10H,19H2,1-3H3;2-5,10,13H,6-8,12H2,1H3;2H,1H2;1H2.

What are the key properties of 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde?

1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde has a molecular weight of 610.16 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminophenyl)-N-methylpyrrolidin-3-amine;2-chloroacetaldehyde;3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylaniline;formaldehyde is sourced from PubChem (CID 145278909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).