2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine

C150H251N13O5 — CID 159946240

About 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine

2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine (PubChem CID 159946240) has the molecular formula C150H251N13O5 and a molecular weight of 2316.74 g/mol. Its IUPAC name is 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine
• PubChem CID: 159946240
• Molecular Formula: C150H251N13O5
• Molecular Weight: 2316.74 g/mol
• Exact Mass: 2314.98
• IUPAC Name: 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine
• SMILES: CN(C)[C@@H]1CCCC[C@H]1N(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CN(C)[C@@H]1CCCC[C@H]1N(C)Cc1cccc(C(C)(C)C)c1O.CN(C)[C@H](c1ccccc1)[C@@H](c1ccccc1)N(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CN(C)c1c(CN(C)[C@@H]2CCCC[C@H]2N(C)C)cc(C(C)(C)C)cc1C(C)(C)C.CN1CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[C@@H]2CCCC[C@H]21.C[C@H]([C@H](N(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(C)(C)C)N(C)C
• InChI: InChI=1S/C32H44N2O.C26H47N3.C25H46N2O.C24H42N2O.C23H38N2O.C20H34N2O/c1-31(2,3)26-20-25(30(35)27(21-26)32(4,5)6)22-34(9)29(24-18-14-11-15-19-24)28(33(7)8)23-16-12-10-13-17-23;1-25(2,3)20-16-19(24(28(9)10)21(17-20)26(4,5)6)18-29(11)23-15-13-12-14-22(23)27(7)8;1-17(26(11)12)22(25(8,9)10)27(13)16-18-14-19(23(2,3)4)15-20(21(18)28)24(5,6)7;1-23(2,3)18-14-17(22(27)19(15-18)24(4,5)6)16-26(9)21-13-11-10-12-20(21)25(7)8;1-22(2,3)17-12-16(21(26)18(13-17)23(4,5)6)14-25-15-24(7)19-10-8-9-11-20(19)25;1-20(2,3)16-11-9-10-15(19(16)23)14-22(6)18-13-8-7-12-17(18)21(4)5/h10-21,28-29,35H,22H2,1-9H3;16-17,22-23H,12-15,18H2,1-11H3;14-15,17,22,28H,16H2,1-13H3;14-15,20-21,27H,10-13,16H2,1-9H3;12-13,19-20,26H,8-11,14-15H2,1-7H3;9-11,17-18,23H,7-8,12-14H2,1-6H3/t28-,29-;22-,23-;17-,22+;20-,21-;19-,20-;17-,18-/m111111/s1
• InChIKey: OBNHERATUMWWCE-XCELCEGISA-N
• XLogP: 33.19
• TPSA: 143.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2316.74
LogP ≤ 5	33.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine?

The IUPAC name of 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine (CID 159946240) is 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine.

What is the SMILES notation for 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine?

The canonical SMILES for 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine is CN(C)[C@@H]1CCCC[C@H]1N(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CN(C)[C@@H]1CCCC[C@H]1N(C)Cc1cccc(C(C)(C)C)c1O.CN(C)[C@H](c1ccccc1)[C@@H](c1ccccc1)N(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CN(C)c1c(CN(C)[C@@H]2CCCC[C@H]2N(C)C)cc(C(C)(C)C)cc1C(C)(C)C.CN1CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[C@@H]2CCCC[C@H]21.C[C@H]([C@H](N(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(C)(C)C)N(C)C.

What is the InChIKey of 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine?

The InChIKey is OBNHERATUMWWCE-XCELCEGISA-N. The full InChI is InChI=1S/C32H44N2O.C26H47N3.C25H46N2O.C24H42N2O.C23H38N2O.C20H34N2O/c1-31(2,3)26-20-25(30(35)27(21-26)32(4,5)6)22-34(9)29(24-18-14-11-15-19-24)28(33(7)8)23-16-12-10-13-17-23;1-25(2,3)20-16-19(24(28(9)10)21(17-20)26(4,5)6)18-29(11)23-15-13-12-14-22(23)27(7)8;1-17(26(11)12)22(25(8,9)10)27(13)16-18-14-19(23(2,3)4)15-20(21(18)28)24(5,6)7;1-23(2,3)18-14-17(22(27)19(15-18)24(4,5)6)16-26(9)21-13-11-10-12-20(21)25(7)8;1-22(2,3)17-12-16(21(26)18(13-17)23(4,5)6)14-25-15-24(7)19-10-8-9-11-20(19)25;1-20(2,3)16-11-9-10-15(19(16)23)14-22(6)18-13-8-7-12-17(18)21(4)5/h10-21,28-29,35H,22H2,1-9H3;16-17,22-23H,12-15,18H2,1-11H3;14-15,17,22,28H,16H2,1-13H3;14-15,20-21,27H,10-13,16H2,1-9H3;12-13,19-20,26H,8-11,14-15H2,1-7H3;9-11,17-18,23H,7-8,12-14H2,1-6H3/t28-,29-;22-,23-;17-,22+;20-,21-;19-,20-;17-,18-/m111111/s1.

What are the key properties of 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine?

2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine has a molecular weight of 2316.74 g/mol, XLogP of 33.19, 27 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol;2-tert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(3R,4R)-4-(dimethylamino)-2,2-dimethylpentan-3-yl]-methylamino]methyl]phenol;2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-methylamino]methyl]phenol;trans-(1R,2R)-2-N-[[3,5-ditert-butyl-2-(dimethylamino)phenyl]methyl]-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 159946240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).