About tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate
tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate (PubChem CID 158220484) has the molecular formula C27H48N4O4
and a molecular weight of 492.71 g/mol. Its IUPAC name is tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate |
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| PubChem CID | 158220484 |
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| Molecular Formula | C27H48N4O4 |
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| Molecular Weight | 492.71 g/mol |
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| Exact Mass | 492.37 |
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| IUPAC Name | tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate |
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| SMILES | CN(CC(C)(C)/N=C/c1ccccc1)C(=O)OC(C)(C)C.CN(CC(C)(C)N)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C17H26N2O2.C10H22N2O2/c1-16(2,3)21-15(20)19(6)13-17(4,5)18-12-14-10-8-7-9-11-14;1-9(2,3)14-8(13)12(6)7-10(4,5)11/h7-12H,13H2,1-6H3;7,11H2,1-6H3/b18-12+; |
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| InChIKey | GDEIZTPDDHJOEM-XMMWENQYSA-N |
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| XLogP | 5.34 |
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| TPSA | 97.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.71 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate (CID 158220484) is tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate is CN(CC(C)(C)/N=C/c1ccccc1)C(=O)OC(C)(C)C.CN(CC(C)(C)N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate?
The InChIKey is GDEIZTPDDHJOEM-XMMWENQYSA-N. The full InChI is InChI=1S/C17H26N2O2.C10H22N2O2/c1-16(2,3)21-15(20)19(6)13-17(4,5)18-12-14-10-8-7-9-11-14;1-9(2,3)14-8(13)12(6)7-10(4,5)11/h7-12H,13H2,1-6H3;7,11H2,1-6H3/b18-12+;.
What are the key properties of tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate has a molecular weight of 492.71 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 158220484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).