1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride

C113H177Cl2N18O11S5-5 — CID 157473241

About 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride

1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride (PubChem CID 157473241) has the molecular formula C113H177Cl2N18O11S5-5 and a molecular weight of 2195.01 g/mol. Its IUPAC name is 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride
• PubChem CID: 157473241
• Molecular Formula: C113H177Cl2N18O11S5-5
• Molecular Weight: 2195.01 g/mol
• Exact Mass: 2192.19
• IUPAC Name: 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride
• SMILES: 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-].Cl.Cl.NC(=O)[C@@H]1CCCN1c1ccc(NCC2CCC(N)CC2)cc1.NC1CCC(CNc2ccc(-n3ccc4ccccc43)cc2)CC1.NC1CCC(CNc2ccc(-n3cccn3)cc2)CC1.NC1CCC(CNc2ccc(N3CCC(N)C3)cc2)CC1.NC1CCC(CNc2ccc(N3CCc4ccccc43)cc2)CC1
• InChI: InChI=1S/C21H27N3.C21H25N3.C18H28N4O.C17H28N4.C16H22N4.5C4H10O2S.2ClH/c2*22-18-7-5-16(6-8-18)15-23-19-9-11-20(12-10-19)24-14-13-17-3-1-2-4-21(17)24;19-14-5-3-13(4-6-14)12-21-15-7-9-16(10-8-15)22-11-1-2-17(22)18(20)23;18-14-3-1-13(2-4-14)11-20-16-5-7-17(8-6-16)21-10-9-15(19)12-21;17-14-4-2-13(3-5-14)12-18-15-6-8-16(9-7-15)20-11-1-10-19-20;5*1-4(2,3)7(5)6;;/h1-4,9-12,16,18,23H,5-8,13-15,22H2;1-4,9-14,16,18,23H,5-8,15,22H2;7-10,13-14,17,21H,1-6,11-12,19H2,(H2,20,23);5-8,13-15,20H,1-4,9-12,18-19H2;1,6-11,13-14,18H,2-5,12,17H2;5*1-3H3,(H,5,6);2*1H/p-5/t;;13?,14?,17-;;;;;;;;;/m..0........./s1
• InChIKey: DIBKHWSJSVYRAP-BUNLGHHQSA-I
• XLogP: 20.06
• TPSA: 492.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2195.01
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride?

The IUPAC name of 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride (CID 157473241) is 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride.

What is the SMILES notation for 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride?

The canonical SMILES for 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride is 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-].Cl.Cl.NC(=O)[C@@H]1CCCN1c1ccc(NCC2CCC(N)CC2)cc1.NC1CCC(CNc2ccc(-n3ccc4ccccc43)cc2)CC1.NC1CCC(CNc2ccc(-n3cccn3)cc2)CC1.NC1CCC(CNc2ccc(N3CCC(N)C3)cc2)CC1.NC1CCC(CNc2ccc(N3CCc4ccccc43)cc2)CC1.

What is the InChIKey of 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride?

The InChIKey is DIBKHWSJSVYRAP-BUNLGHHQSA-I. The full InChI is InChI=1S/C21H27N3.C21H25N3.C18H28N4O.C17H28N4.C16H22N4.5C4H10O2S.2ClH/c2*22-18-7-5-16(6-8-18)15-23-19-9-11-20(12-10-19)24-14-13-17-3-1-2-4-21(17)24;19-14-5-3-13(4-6-14)12-21-15-7-9-16(10-8-15)22-11-1-2-17(22)18(20)23;18-14-3-1-13(2-4-14)11-20-16-5-7-17(8-6-16)21-10-9-15(19)12-21;17-14-4-2-13(3-5-14)12-18-15-6-8-16(9-7-15)20-11-1-10-19-20;5*1-4(2,3)7(5)6;;/h1-4,9-12,16,18,23H,5-8,13-15,22H2;1-4,9-14,16,18,23H,5-8,15,22H2;7-10,13-14,17,21H,1-6,11-12,19H2,(H2,20,23);5-8,13-15,20H,1-4,9-12,18-19H2;1,6-11,13-14,18H,2-5,12,17H2;5*1-3H3,(H,5,6);2*1H/p-5/t;;13?,14?,17-;;;;;;;;;/m..0........./s1.

What are the key properties of 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride?

1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride has a molecular weight of 2195.01 g/mol, XLogP of 20.06, 21 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidin-3-amine;(2S)-1-[4-[(4-aminocyclohexyl)methylamino]phenyl]pyrrolidine-2-carboxamide;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dihydroindol-1-yl)aniline;N-[(4-aminocyclohexyl)methyl]-4-indol-1-ylaniline;N-[(4-aminocyclohexyl)methyl]-4-pyrazol-1-ylaniline;pentakis(2-methylpropane-2-sulfinate);dihydrochloride is sourced from PubChem (CID 157473241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).