tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile

C42H56BrN11O4 — CID 159708522

IUPACtert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile
SMILESC.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.CNCc1cncc(C#N)c1.[C-]#[N+]c1cncc(CN(C)C(=O)OC(C)(C)C)c1.[C-]#[N+]c1cncc(CNC)c1
InChIInChI=1S/C13H17N3O2.C12H17BrN2O2.2C8H9N3.CH4/c1-13(2,3)18-12(17)16(5)9-10-6-11(14-4)8-15-7-10;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;1-9-4-7-3-8(10-2)6-11-5-7;1-10-4-8-2-7(3-9)5-11-6-8;/h6-8H,9H2,1-3,5H3;5-7H,8H2,1-4H3;3,5-6,9H,4H2,1H3;2,5-6,10H,4H2,1H3;1H4
InChIKeyMYNMWNZVYFBSJT-UHFFFAOYSA-N
MW858.89 g/mol
LogP8.87
Rot. Bonds8

About tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile

tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile (PubChem CID 159708522) has the molecular formula C42H56BrN11O4 and a molecular weight of 858.89 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile
PubChem CID159708522
Molecular FormulaC42H56BrN11O4
Molecular Weight858.89 g/mol
Exact Mass857.37
IUPAC Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile
SMILESC.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.CNCc1cncc(C#N)c1.[C-]#[N+]c1cncc(CN(C)C(=O)OC(C)(C)C)c1.[C-]#[N+]c1cncc(CNC)c1
InChIInChI=1S/C13H17N3O2.C12H17BrN2O2.2C8H9N3.CH4/c1-13(2,3)18-12(17)16(5)9-10-6-11(14-4)8-15-7-10;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;1-9-4-7-3-8(10-2)6-11-5-7;1-10-4-8-2-7(3-9)5-11-6-8;/h6-8H,9H2,1-3,5H3;5-7H,8H2,1-4H3;3,5-6,9H,4H2,1H3;2,5-6,10H,4H2,1H3;1H4
InChIKeyMYNMWNZVYFBSJT-UHFFFAOYSA-N
XLogP8.87
TPSA167.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.89
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Bromo-5-methylpyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 158092532
3-Bromo-5-iodopyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;methane;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 158777105
3-Bromo-5-iodopyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;methane;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 159463288
3-Bromo-5-iodopyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 160276551
3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;methane;1-pyridin-3-ylpiperidin-4-amine
CID 157398496
3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
CID 157422728
3-bromoquinoline;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-quinolin-3-ylpiperazine-1-carboxylate
CID 157548027
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate;6-methylpyridin-3-amine
CID 157636951
CID 157885940
CID 157885940
Dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile
CID 158352914
3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate
CID 159462172
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane
CID 159549673

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile?
The IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile (CID 159708522) is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile.
What is the SMILES notation for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile?
The canonical SMILES for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile is C.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.CNCc1cncc(C#N)c1.[C-]#[N+]c1cncc(CN(C)C(=O)OC(C)(C)C)c1.[C-]#[N+]c1cncc(CNC)c1.
What is the InChIKey of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile?
The InChIKey is MYNMWNZVYFBSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.C12H17BrN2O2.2C8H9N3.CH4/c1-13(2,3)18-12(17)16(5)9-10-6-11(14-4)8-15-7-10;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;1-9-4-7-3-8(10-2)6-11-5-7;1-10-4-8-2-7(3-9)5-11-6-8;/h6-8H,9H2,1-3,5H3;5-7H,8H2,1-4H3;3,5-6,9H,4H2,1H3;2,5-6,10H,4H2,1H3;1H4.
What are the key properties of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile?
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile has a molecular weight of 858.89 g/mol, XLogP of 8.87, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane;5-(methylaminomethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 159708522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).