1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine

C158H243N11O9 — CID 159319470

IUPAC1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine
SMILESCC(C)(C)c1ccc(CC(=O)C23CCC(N)(CC2)CC3)cc1.CC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)cc1.CC(C)(C)c1cccc(NC(=O)C23CCC(N)(CC2)CC3)c1.CC(C)(C)c1cccc(OCC23CCC(N)(CC2)CC3)c1.CC(C)(C)c1cccc(OCCN2CCCC2=O)c1.CC(C)(C)c1cccc(OCCN2CCOCC2)c1.CCN(CC)CCOc1cccc(C(C)(C)C)c1.CN1CCC(Cc2ccc(C(C)(C)C)cc2)CC1.CN1CCN(Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H29NO.C19H28N2O.2C19H29NO.C17H27N.C16H26N2.C16H23NO2.C16H25NO2.C16H27NO/c1-18(2,3)16-6-4-15(5-7-16)14-17(22)19-8-11-20(21,12-9-19)13-10-19;1-17(2,3)14-5-4-6-15(13-14)21-16(22)18-7-10-19(20,11-8-18)12-9-18;1-17(2,3)15-4-6-16(7-5-15)21-14-18-8-11-19(20,12-9-18)13-10-18;1-17(2,3)15-5-4-6-16(13-15)21-14-18-7-10-19(20,11-8-18)12-9-18;1-17(2,3)16-7-5-14(6-8-16)13-15-9-11-18(4)12-10-15;1-16(2,3)15-7-5-14(6-8-15)13-18-11-9-17(4)10-12-18;1-16(2,3)13-6-4-7-14(12-13)19-11-10-17-9-5-8-15(17)18;1-16(2,3)14-5-4-6-15(13-14)19-12-9-17-7-10-18-11-8-17;1-6-17(7-2)11-12-18-15-10-8-9-14(13-15)16(3,4)5/h4-7H,8-14,21H2,1-3H3;4-6,13H,7-12,20H2,1-3H3,(H,21,22);4-7H,8-14,20H2,1-3H3;4-6,13H,7-12,14,20H2,1-3H3;5-8,15H,9-13H2,1-4H3;5-8H,9-13H2,1-4H3;4,6-7,12H,5,8-11H2,1-3H3;4-6,13H,7-12H2,1-3H3;8-10,13H,6-7,11-12H2,1-5H3
InChIKeyLDOKYCXEMJKIAF-UHFFFAOYSA-N
MW2440.75 g/mol
LogP32.94
Rot. Bonds29

About 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine

1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine (PubChem CID 159319470) has the molecular formula C158H243N11O9 and a molecular weight of 2440.75 g/mol. Its IUPAC name is 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine.

Molecular Properties

Compound Name1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine
PubChem CID159319470
Molecular FormulaC158H243N11O9
Molecular Weight2440.75 g/mol
Exact Mass2438.89
IUPAC Name1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine
SMILESCC(C)(C)c1ccc(CC(=O)C23CCC(N)(CC2)CC3)cc1.CC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)cc1.CC(C)(C)c1cccc(NC(=O)C23CCC(N)(CC2)CC3)c1.CC(C)(C)c1cccc(OCC23CCC(N)(CC2)CC3)c1.CC(C)(C)c1cccc(OCCN2CCCC2=O)c1.CC(C)(C)c1cccc(OCCN2CCOCC2)c1.CCN(CC)CCOc1cccc(C(C)(C)C)c1.CN1CCC(Cc2ccc(C(C)(C)C)cc2)CC1.CN1CCN(Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H29NO.C19H28N2O.2C19H29NO.C17H27N.C16H26N2.C16H23NO2.C16H25NO2.C16H27NO/c1-18(2,3)16-6-4-15(5-7-16)14-17(22)19-8-11-20(21,12-9-19)13-10-19;1-17(2,3)14-5-4-6-15(13-14)21-16(22)18-7-10-19(20,11-8-18)12-9-18;1-17(2,3)15-4-6-16(7-5-15)21-14-18-8-11-19(20,12-9-18)13-10-18;1-17(2,3)15-5-4-6-16(13-15)21-14-18-7-10-19(20,11-8-18)12-9-18;1-17(2,3)16-7-5-14(6-8-16)13-15-9-11-18(4)12-10-15;1-16(2,3)15-7-5-14(6-8-15)13-18-11-9-17(4)10-12-18;1-16(2,3)13-6-4-7-14(12-13)19-11-10-17-9-5-8-15(17)18;1-16(2,3)14-5-4-6-15(13-14)19-12-9-17-7-10-18-11-8-17;1-6-17(7-2)11-12-18-15-10-8-9-14(13-15)16(3,4)5/h4-7H,8-14,21H2,1-3H3;4-6,13H,7-12,20H2,1-3H3,(H,21,22);4-7H,8-14,20H2,1-3H3;4-6,13H,7-12,14,20H2,1-3H3;5-8,15H,9-13H2,1-4H3;5-8H,9-13H2,1-4H3;4,6-7,12H,5,8-11H2,1-3H3;4-6,13H,7-12H2,1-3H3;8-10,13H,6-7,11-12H2,1-5H3
InChIKeyLDOKYCXEMJKIAF-UHFFFAOYSA-N
XLogP32.94
TPSA242.14 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms178
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002440.75
LogP ≤ 532.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine?
The IUPAC name of 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine (CID 159319470) is 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine.
What is the SMILES notation for 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine?
The canonical SMILES for 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine is CC(C)(C)c1ccc(CC(=O)C23CCC(N)(CC2)CC3)cc1.CC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)cc1.CC(C)(C)c1cccc(NC(=O)C23CCC(N)(CC2)CC3)c1.CC(C)(C)c1cccc(OCC23CCC(N)(CC2)CC3)c1.CC(C)(C)c1cccc(OCCN2CCCC2=O)c1.CC(C)(C)c1cccc(OCCN2CCOCC2)c1.CCN(CC)CCOc1cccc(C(C)(C)C)c1.CN1CCC(Cc2ccc(C(C)(C)C)cc2)CC1.CN1CCN(Cc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine?
The InChIKey is LDOKYCXEMJKIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO.C19H28N2O.2C19H29NO.C17H27N.C16H26N2.C16H23NO2.C16H25NO2.C16H27NO/c1-18(2,3)16-6-4-15(5-7-16)14-17(22)19-8-11-20(21,12-9-19)13-10-19;1-17(2,3)14-5-4-6-15(13-14)21-16(22)18-7-10-19(20,11-8-18)12-9-18;1-17(2,3)15-4-6-16(7-5-15)21-14-18-8-11-19(20,12-9-18)13-10-18;1-17(2,3)15-5-4-6-16(13-15)21-14-18-7-10-19(20,11-8-18)12-9-18;1-17(2,3)16-7-5-14(6-8-16)13-15-9-11-18(4)12-10-15;1-16(2,3)15-7-5-14(6-8-15)13-18-11-9-17(4)10-12-18;1-16(2,3)13-6-4-7-14(12-13)19-11-10-17-9-5-8-15(17)18;1-16(2,3)14-5-4-6-15(13-14)19-12-9-17-7-10-18-11-8-17;1-6-17(7-2)11-12-18-15-10-8-9-14(13-15)16(3,4)5/h4-7H,8-14,21H2,1-3H3;4-6,13H,7-12,20H2,1-3H3,(H,21,22);4-7H,8-14,20H2,1-3H3;4-6,13H,7-12,14,20H2,1-3H3;5-8,15H,9-13H2,1-4H3;5-8H,9-13H2,1-4H3;4,6-7,12H,5,8-11H2,1-3H3;4-6,13H,7-12H2,1-3H3;8-10,13H,6-7,11-12H2,1-5H3.
What are the key properties of 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine?
1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine has a molecular weight of 2440.75 g/mol, XLogP of 32.94, 29 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-tert-butylphenyl)ethanone;4-amino-N-(3-tert-butylphenyl)bicyclo[2.2.2]octane-1-carboxamide;2-(3-tert-butylphenoxy)-N,N-diethylethanamine;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;1-[(4-tert-butylphenyl)methyl]-4-methylpiperazine;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine is sourced from PubChem (CID 159319470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).