1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide

C128H172F3N14O17S6-5 — CID 158194201

About 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide

1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide (PubChem CID 158194201) has the molecular formula C128H172F3N14O17S6-5 and a molecular weight of 2428.26 g/mol. Its IUPAC name is 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide
• PubChem CID: 158194201
• Molecular Formula: C128H172F3N14O17S6-5
• Molecular Weight: 2428.26 g/mol
• Exact Mass: 2426.13
• IUPAC Name: 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)(C)S(=O)(=O)Nc1ccc(CNc2ccc(C(F)(F)F)cn2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1cc(-c2ccco2)ccc1NCc1ccc(N)cc1.Nc1ccc(CNc2ccc(N3CCCCC3=O)cc2)cc1.Nc1ccc(CNc2ccc(OC3CCCCC3)cc2)cc1.Nc1ccc(CNc2ccc(OCC3CC3)cc2)cc1.Nc1ccc(CNc2cccc(OC3CCCCC3)c2)cc1
• InChI: InChI=1S/2C19H24N2O.C18H21N3O.C18H18N2O.C17H20F3N3O2S.C17H20N2O.5C4H10O2S/c20-16-11-9-15(10-12-16)14-21-17-5-4-8-19(13-17)22-18-6-2-1-3-7-18;20-16-8-6-15(7-9-16)14-21-17-10-12-19(13-11-17)22-18-4-2-1-3-5-18;19-15-6-4-14(5-7-15)13-20-16-8-10-17(11-9-16)21-12-2-1-3-18(21)22;1-13-11-15(18-3-2-10-21-18)6-9-17(13)20-12-14-4-7-16(19)8-5-14;1-16(2,3)26(24,25)23-14-7-4-12(5-8-14)10-21-15-9-6-13(11-22-15)17(18,19)20;18-15-5-3-13(4-6-15)11-19-16-7-9-17(10-8-16)20-12-14-1-2-14;5*1-4(2,3)7(5)6/h4-5,8-13,18,21H,1-3,6-7,14,20H2;6-13,18,21H,1-5,14,20H2;4-11,20H,1-3,12-13,19H2;2-11,20H,12,19H2,1H3;4-9,11,23H,10H2,1-3H3,(H,21,22);3-10,14,19H,1-2,11-12,18H2;5*1-3H3,(H,5,6)/p-5
• InChIKey: HCGRTEZZVZOPCV-UHFFFAOYSA-I
• XLogP: 28.27
• TPSA: 523.13 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2428.26
LogP ≤ 5	28.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide?

The IUPAC name of 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide (CID 158194201) is 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide.

What is the SMILES notation for 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide?

The canonical SMILES for 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide is CC(C)(C)S(=O)(=O)Nc1ccc(CNc2ccc(C(F)(F)F)cn2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1cc(-c2ccco2)ccc1NCc1ccc(N)cc1.Nc1ccc(CNc2ccc(N3CCCCC3=O)cc2)cc1.Nc1ccc(CNc2ccc(OC3CCCCC3)cc2)cc1.Nc1ccc(CNc2ccc(OCC3CC3)cc2)cc1.Nc1ccc(CNc2cccc(OC3CCCCC3)c2)cc1.

What is the InChIKey of 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide?

The InChIKey is HCGRTEZZVZOPCV-UHFFFAOYSA-I. The full InChI is InChI=1S/2C19H24N2O.C18H21N3O.C18H18N2O.C17H20F3N3O2S.C17H20N2O.5C4H10O2S/c20-16-11-9-15(10-12-16)14-21-17-5-4-8-19(13-17)22-18-6-2-1-3-7-18;20-16-8-6-15(7-9-16)14-21-17-10-12-19(13-11-17)22-18-4-2-1-3-5-18;19-15-6-4-14(5-7-15)13-20-16-8-10-17(11-9-16)21-12-2-1-3-18(21)22;1-13-11-15(18-3-2-10-21-18)6-9-17(13)20-12-14-4-7-16(19)8-5-14;1-16(2,3)26(24,25)23-14-7-4-12(5-8-14)10-21-15-9-6-13(11-22-15)17(18,19)20;18-15-5-3-13(4-6-15)11-19-16-7-9-17(10-8-16)20-12-14-1-2-14;5*1-4(2,3)7(5)6/h4-5,8-13,18,21H,1-3,6-7,14,20H2;6-13,18,21H,1-5,14,20H2;4-11,20H,1-3,12-13,19H2;2-11,20H,12,19H2,1H3;4-9,11,23H,10H2,1-3H3,(H,21,22);3-10,14,19H,1-2,11-12,18H2;5*1-3H3,(H,5,6)/p-5.

What are the key properties of 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide?

1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide has a molecular weight of 2428.26 g/mol, XLogP of 28.27, 29 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-aminophenyl)methylamino]phenyl]piperidin-2-one;N-[(4-aminophenyl)methyl]-3-cyclohexyloxyaniline;N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2-methylaniline;4-[(4-cyclohexyloxyanilino)methyl]aniline;4-[[4-(cyclopropylmethoxy)anilino]methyl]aniline;pentakis(2-methylpropane-2-sulfinate);2-methyl-N-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 158194201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).