tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate

C11H16ClN3O2 — CID 20624478

IUPACtert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate
SMILESCN(NC(=O)OC(C)(C)C)c1cccc(Cl)n1
InChIInChI=1S/C11H16ClN3O2/c1-11(2,3)17-10(16)14-15(4)9-7-5-6-8(12)13-9/h5-7H,1-4H3,(H,14,16)
InChIKeyPTMBXIYTYJEZBU-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate

tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate (PubChem CID 20624478) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate
PubChem CID20624478
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Nametert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate
SMILESCN(NC(=O)OC(C)(C)C)c1cccc(Cl)n1
InChIInChI=1S/C11H16ClN3O2/c1-11(2,3)17-10(16)14-15(4)9-7-5-6-8(12)13-9/h5-7H,1-4H3,(H,14,16)
InChIKeyPTMBXIYTYJEZBU-UHFFFAOYSA-N
XLogP2.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(6-chloro-2-pyridinyl)-N-(1-hydroxypropan-2-yl)carbamate
CID 87687103
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl (6-chloro-2-pyridinyl) carbonate
CID 45073312
tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)
CID 177207292
tert-butyl 2-(6-chloro-2-pyridinyl)propanoate
CID 129317588
tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate
CID 176842610
N-(6-chloro-2-pyridinyl)-2-fluoro-N-methyl-2-phenylpropanamide
CID 167903415
2-[(6-chloro-2-pyridinyl)-ethylamino]-N,N-dimethylacetamide
CID 63587654
tert-butyl N-(6-fluoro-2-pyridinyl)-N-methylcarbamate
CID 101072166
6-chloro-N-[2-(dimethylamino)-2-methylpropyl]pyridine-2-carboxamide
CID 62234225
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate?
The IUPAC name of tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate (CID 20624478) is tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate is CN(NC(=O)OC(C)(C)C)c1cccc(Cl)n1.
What is the InChIKey of tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate?
The InChIKey is PTMBXIYTYJEZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-11(2,3)17-10(16)14-15(4)9-7-5-6-8(12)13-9/h5-7H,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate?
tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate has a molecular weight of 257.72 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate is sourced from PubChem (CID 20624478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).