(1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane

C211H345N13O3 — CID 161382606

About (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane

(1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane (PubChem CID 161382606) has the molecular formula C211H345N13O3 and a molecular weight of 3112.17 g/mol. Its IUPAC name is (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane.

Molecular Properties

• Compound Name: (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane
• PubChem CID: 161382606
• Molecular Formula: C211H345N13O3
• Molecular Weight: 3112.17 g/mol
• Exact Mass: 3109.72
• IUPAC Name: (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane
• SMILES: C.CC(C)(C)Cc1cccc(C(C)(C)C)c1.CC(C)(C)Cc1cccc(Cc2cccc(C(C)(C)C)c2)c1.CC(C)(C)c1ccc(CC2CCCN(C(C)(C)C)C2)cc1.CC(C)(C)c1ccc(CC2CCCN(C(C)(C)C)CC2)cc1.CC(C)(C)c1ccc(CC2CCN(C(C)(C)C)CC2)cc1.CC(C)(C)c1ccc(CN2CCN(C(C)(C)C)CC2)cc1.CC(C)(C)c1ccc(N2C[C@@H]3C[C@H]2CN3C(C)(C)C)cc1.CC(C)(C)c1ccc(N2C[C@H]3C[C@@H]2CN3C(C)(C)C)cc1.CC1CN(C(C)(C)C)CC(C)N1c1ccc(C(C)(C)C)cc1.CN(CCOc1ccc(C(C)(C)C)cc1)CCOC(C)(C)C.CN(COc1ccc(C(C)(C)C)cc1)C(C)(C)C
• InChI: InChI=1S/C22H30.C21H35N.C20H34N2.2C20H33N.2C19H30N2.C19H32N2.C19H33NO2.C16H27NO.C15H24.CH4/c1-21(2,3)16-19-11-7-9-17(14-19)13-18-10-8-12-20(15-18)22(4,5)6;1-20(2,3)19-11-9-18(10-12-19)16-17-8-7-14-22(15-13-17)21(4,5)6;1-15-13-21(20(6,7)8)14-16(2)22(15)18-11-9-17(10-12-18)19(3,4)5;1-19(2,3)18-9-7-16(8-10-18)15-17-11-13-21(14-12-17)20(4,5)6;1-19(2,3)18-11-9-16(10-12-18)14-17-8-7-13-21(15-17)20(4,5)6;2*1-18(2,3)14-7-9-15(10-8-14)20-12-17-11-16(20)13-21(17)19(4,5)6;1-18(2,3)17-9-7-16(8-10-17)15-20-11-13-21(14-12-20)19(4,5)6;1-18(2,3)16-8-10-17(11-9-16)21-14-12-20(7)13-15-22-19(4,5)6;1-15(2,3)13-8-10-14(11-9-13)18-12-17(7)16(4,5)6;1-14(2,3)11-12-8-7-9-13(10-12)15(4,5)6;/h7-12,14-15H,13,16H2,1-6H3;9-12,17H,7-8,13-16H2,1-6H3;9-12,15-16H,13-14H2,1-8H3;7-10,17H,11-15H2,1-6H3;9-12,17H,7-8,13-15H2,1-6H3;2*7-10,16-17H,11-13H2,1-6H3;7-10H,11-15H2,1-6H3;8-11H,12-15H2,1-7H3;8-11H,12H2,1-7H3;7-10H,11H2,1-6H3;1H4/t;;;;;2*16-,17-;;;;;/m.....10...../s1
• InChIKey: VRXLKUWTHVMMMW-DUNAPENOSA-N
• XLogP: 51.71
• TPSA: 69.81 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3112.17
LogP ≤ 5	51.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane?

The IUPAC name of (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane (CID 161382606) is (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane.

What is the SMILES notation for (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane?

The canonical SMILES for (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane is C.CC(C)(C)Cc1cccc(C(C)(C)C)c1.CC(C)(C)Cc1cccc(Cc2cccc(C(C)(C)C)c2)c1.CC(C)(C)c1ccc(CC2CCCN(C(C)(C)C)C2)cc1.CC(C)(C)c1ccc(CC2CCCN(C(C)(C)C)CC2)cc1.CC(C)(C)c1ccc(CC2CCN(C(C)(C)C)CC2)cc1.CC(C)(C)c1ccc(CN2CCN(C(C)(C)C)CC2)cc1.CC(C)(C)c1ccc(N2C[C@@H]3C[C@H]2CN3C(C)(C)C)cc1.CC(C)(C)c1ccc(N2C[C@H]3C[C@@H]2CN3C(C)(C)C)cc1.CC1CN(C(C)(C)C)CC(C)N1c1ccc(C(C)(C)C)cc1.CN(CCOc1ccc(C(C)(C)C)cc1)CCOC(C)(C)C.CN(COc1ccc(C(C)(C)C)cc1)C(C)(C)C.

What is the InChIKey of (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane?

The InChIKey is VRXLKUWTHVMMMW-DUNAPENOSA-N. The full InChI is InChI=1S/C22H30.C21H35N.C20H34N2.2C20H33N.2C19H30N2.C19H32N2.C19H33NO2.C16H27NO.C15H24.CH4/c1-21(2,3)16-19-11-7-9-17(14-19)13-18-10-8-12-20(15-18)22(4,5)6;1-20(2,3)19-11-9-18(10-12-19)16-17-8-7-14-22(15-13-17)21(4,5)6;1-15-13-21(20(6,7)8)14-16(2)22(15)18-11-9-17(10-12-18)19(3,4)5;1-19(2,3)18-9-7-16(8-10-18)15-17-11-13-21(14-12-17)20(4,5)6;1-19(2,3)18-11-9-16(10-12-18)14-17-8-7-13-21(15-17)20(4,5)6;2*1-18(2,3)14-7-9-15(10-8-14)20-12-17-11-16(20)13-21(17)19(4,5)6;1-18(2,3)17-9-7-16(8-10-17)15-20-11-13-21(14-12-20)19(4,5)6;1-18(2,3)16-8-10-17(11-9-16)21-14-12-20(7)13-15-22-19(4,5)6;1-15(2,3)13-8-10-14(11-9-13)18-12-17(7)16(4,5)6;1-14(2,3)11-12-8-7-9-13(10-12)15(4,5)6;/h7-12,14-15H,13,16H2,1-6H3;9-12,17H,7-8,13-16H2,1-6H3;9-12,15-16H,13-14H2,1-8H3;7-10,17H,11-15H2,1-6H3;9-12,17H,7-8,13-15H2,1-6H3;2*7-10,16-17H,11-13H2,1-6H3;7-10H,11-15H2,1-6H3;8-11H,12-15H2,1-7H3;8-11H,12H2,1-7H3;7-10H,11H2,1-6H3;1H4/t;;;;;2*16-,17-;;;;;/m.....10...../s1.

What are the key properties of (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane?

(1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane has a molecular weight of 3112.17 g/mol, XLogP of 51.71, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-(4-tert-butylphenyl)-2,6-dimethylpiperazine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]azepane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperazine;1-tert-butyl-3-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]piperidine;1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-tert-butyl-3-[[3-(2,2-dimethylpropyl)phenyl]methyl]benzene;N-[(4-tert-butylphenoxy)methyl]-N,2-dimethylpropan-2-amine;2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine;methane is sourced from PubChem (CID 161382606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).