N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate)

C107H139Cl5FN13O16S6-4 — CID 161078904

About N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate)

N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate) (PubChem CID 161078904) has the molecular formula C107H139Cl5FN13O16S6-4 and a molecular weight of 2252.03 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate).

Molecular Properties

• Compound Name: N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate)
• PubChem CID: 161078904
• Molecular Formula: C107H139Cl5FN13O16S6-4
• Molecular Weight: 2252.03 g/mol
• Exact Mass: 2247.72
• IUPAC Name: N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate)
• SMILES: CC(C)S(=O)(=O)Nc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].COc1ccc(Cl)cc1NCc1ccc(N)cc1.COc1ccc(NCc2ccc(N)cc2)cc1OC.COc1ccc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)cc1F.C[C@@H]1C[C@H](C)CN(c2ccc(NCc3ccc(N)cc3)cc2)C1.Nc1ccc(CNc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C20H27N3.C17H21FN2O3S.C16H18Cl2N2O2S.C15H18N2O2.C14H15ClN2O.C13H12Cl2N2.4C3H8O2S/c1-15-11-16(2)14-23(13-15)20-9-7-19(8-10-20)22-12-17-3-5-18(21)6-4-17;1-12(2)24(21,22)20-14-6-4-13(5-7-14)11-19-15-8-9-17(23-3)16(18)10-15;1-11(2)23(21,22)20-13-5-3-12(4-6-13)10-19-14-7-8-15(17)16(18)9-14;1-18-14-8-7-13(9-15(14)19-2)17-10-11-3-5-12(16)6-4-11;1-18-14-7-4-11(15)8-13(14)17-9-10-2-5-12(16)6-3-10;14-10-3-6-13(12(15)7-10)17-8-9-1-4-11(16)5-2-9;4*1-3(2)6(4)5/h3-10,15-16,22H,11-14,21H2,1-2H3;4-10,12,19-20H,11H2,1-3H3;3-9,11,19-20H,10H2,1-2H3;3-9,17H,10,16H2,1-2H3;2-8,17H,9,16H2,1H3;1-7,17H,8,16H2;4*3H,1-2H3,(H,4,5)/p-4/t15-,16+
• InChIKey: RCUFMVWNCIYBMY-KMESLQCGSA-J
• XLogP: 24.44
• TPSA: 469.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2252.03
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate)?

The IUPAC name of N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate) (CID 161078904) is N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate).

What is the SMILES notation for N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate)?

The canonical SMILES for N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate) is CC(C)S(=O)(=O)Nc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].COc1ccc(Cl)cc1NCc1ccc(N)cc1.COc1ccc(NCc2ccc(N)cc2)cc1OC.COc1ccc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)cc1F.C[C@@H]1C[C@H](C)CN(c2ccc(NCc3ccc(N)cc3)cc2)C1.Nc1ccc(CNc2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate)?

The InChIKey is RCUFMVWNCIYBMY-KMESLQCGSA-J. The full InChI is InChI=1S/C20H27N3.C17H21FN2O3S.C16H18Cl2N2O2S.C15H18N2O2.C14H15ClN2O.C13H12Cl2N2.4C3H8O2S/c1-15-11-16(2)14-23(13-15)20-9-7-19(8-10-20)22-12-17-3-5-18(21)6-4-17;1-12(2)24(21,22)20-14-6-4-13(5-7-14)11-19-15-8-9-17(23-3)16(18)10-15;1-11(2)23(21,22)20-13-5-3-12(4-6-13)10-19-14-7-8-15(17)16(18)9-14;1-18-14-8-7-13(9-15(14)19-2)17-10-11-3-5-12(16)6-4-11;1-18-14-7-4-11(15)8-13(14)17-9-10-2-5-12(16)6-3-10;14-10-3-6-13(12(15)7-10)17-8-9-1-4-11(16)5-2-9;4*1-3(2)6(4)5/h3-10,15-16,22H,11-14,21H2,1-2H3;4-10,12,19-20H,11H2,1-3H3;3-9,11,19-20H,10H2,1-2H3;3-9,17H,10,16H2,1-2H3;2-8,17H,9,16H2,1H3;1-7,17H,8,16H2;4*3H,1-2H3,(H,4,5)/p-4/t15-,16+;;;;;;;;;.

What are the key properties of N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate)?

N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate) has a molecular weight of 2252.03 g/mol, XLogP of 24.44, 33 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-aminophenyl)methyl]-5-chloro-2-methoxyaniline;N-[(4-aminophenyl)methyl]-2,4-dichloroaniline;N-[(4-aminophenyl)methyl]-3,4-dimethoxyaniline;N-[4-[(3,4-dichloroanilino)methyl]phenyl]propane-2-sulfonamide;4-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]aniline;N-[4-[(3-fluoro-4-methoxyanilino)methyl]phenyl]propane-2-sulfonamide;tetrakis(propane-2-sulfinate) is sourced from PubChem (CID 161078904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).