(3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine

C116H207N15O3 — CID 167601798

About (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine

(3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine (PubChem CID 167601798) has the molecular formula C116H207N15O3 and a molecular weight of 1860.03 g/mol. Its IUPAC name is (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine.

Molecular Properties

• Compound Name: (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine
• PubChem CID: 167601798
• Molecular Formula: C116H207N15O3
• Molecular Weight: 1860.03 g/mol
• Exact Mass: 1858.65
• IUPAC Name: (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine
• SMILES: CC(C)(C)CN1CCC(C(=O)N2CCN(C(C)(C)C)CC2)CC1.CC(C)(C)CN1CCC(OC2CC(NC(C)(C)C)C2)CC1.CC(C)(C)CN1CCC(OC2CC(NC(C)(C)C)C2)CC1.CC(C)(C)Cc1ccc(N2CC[C@H](NC(C)(C)C)C2)cc1.C[C@@H](CNC(C)(C)C)n1cnc(-c2ccc(CC(C)(C)C)cc2)c1.C[C@H](CNC(C)(C)C)n1cnc(-c2ccc(CC(C)(C)C)cc2)c1
• InChI: InChI=1S/2C21H33N3.C19H37N3O.C19H32N2.2C18H36N2O/c2*1-16(13-23-21(5,6)7)24-14-19(22-15-24)18-10-8-17(9-11-18)12-20(2,3)4;1-18(2,3)15-20-9-7-16(8-10-20)17(23)21-11-13-22(14-12-21)19(4,5)6;1-18(2,3)13-15-7-9-17(10-8-15)21-12-11-16(14-21)20-19(4,5)6;2*1-17(2,3)13-20-9-7-15(8-10-20)21-16-11-14(12-16)19-18(4,5)6/h2*8-11,14-16,23H,12-13H2,1-7H3;16H,7-15H2,1-6H3;7-10,16,20H,11-14H2,1-6H3;2*14-16,19H,7-13H2,1-6H3/t2*16-;;16-;;/m10.0../s1
• InChIKey: JVNJULUYWARSFC-IUBOQVGVSA-N
• XLogP: 23.97
• TPSA: 150.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.03
LogP ≤ 5	23.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine?

The IUPAC name of (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine (CID 167601798) is (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine.

What is the SMILES notation for (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine?

The canonical SMILES for (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine is CC(C)(C)CN1CCC(C(=O)N2CCN(C(C)(C)C)CC2)CC1.CC(C)(C)CN1CCC(OC2CC(NC(C)(C)C)C2)CC1.CC(C)(C)CN1CCC(OC2CC(NC(C)(C)C)C2)CC1.CC(C)(C)Cc1ccc(N2CC[C@H](NC(C)(C)C)C2)cc1.C[C@@H](CNC(C)(C)C)n1cnc(-c2ccc(CC(C)(C)C)cc2)c1.C[C@H](CNC(C)(C)C)n1cnc(-c2ccc(CC(C)(C)C)cc2)c1.

What is the InChIKey of (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine?

The InChIKey is JVNJULUYWARSFC-IUBOQVGVSA-N. The full InChI is InChI=1S/2C21H33N3.C19H37N3O.C19H32N2.2C18H36N2O/c2*1-16(13-23-21(5,6)7)24-14-19(22-15-24)18-10-8-17(9-11-18)12-20(2,3)4;1-18(2,3)15-20-9-7-16(8-10-20)17(23)21-11-13-22(14-12-21)19(4,5)6;1-18(2,3)13-15-7-9-17(10-8-15)21-12-11-16(14-21)20-19(4,5)6;2*1-17(2,3)13-20-9-7-15(8-10-20)21-16-11-14(12-16)19-18(4,5)6/h2*8-11,14-16,23H,12-13H2,1-7H3;16H,7-15H2,1-6H3;7-10,16,20H,11-14H2,1-6H3;2*14-16,19H,7-13H2,1-6H3/t2*16-;;16-;;/m10.0../s1.

What are the key properties of (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine?

(3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine has a molecular weight of 1860.03 g/mol, XLogP of 23.97, 23 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-tert-butyl-1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-3-amine;bis(N-tert-butyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutan-1-amine);(4-tert-butylpiperazin-1-yl)-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone;N-[(2R)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine;N-[(2S)-2-[4-[4-(2,2-dimethylpropyl)phenyl]imidazol-1-yl]propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 167601798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).