5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol

C89H128Br3N15O17 — CID 159221473

IUPAC5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol
SMILESC.CC(O)c1cncc(CN(C)C(=O)OC(C)(C)C)c1.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(C=O)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(CO)c1)C(=O)OC(C)(C)C.CNCc1cncc(Br)c1.CNCc1cncc(C(C)O)c1.Cc1cncc(CN(C)C(=O)OC(C)(C)C)c1.O=C=O.O=Cc1cncc(Br)c1
InChIInChI=1S/C14H22N2O3.C13H20N2O3.C13H18N2O3.C13H20N2O2.C12H17BrN2O2.C9H14N2O.C7H9BrN2.C6H4BrNO.CO2.CH4/c1-10(17)12-6-11(7-15-8-12)9-16(5)13(18)19-14(2,3)4;2*1-13(2,3)18-12(17)15(4)8-10-5-11(9-16)7-14-6-10;1-10-6-11(8-14-7-10)9-15(5)12(16)17-13(2,3)4;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;1-7(12)9-3-8(4-10-2)5-11-6-9;1-9-3-6-2-7(8)5-10-4-6;7-6-1-5(4-9)2-8-3-6;2-1-3;/h6-8,10,17H,9H2,1-5H3;5-7,16H,8-9H2,1-4H3;5-7,9H,8H2,1-4H3;6-8H,9H2,1-5H3;5-7H,8H2,1-4H3;3,5-7,10,12H,4H2,1-2H3;2,4-5,9H,3H2,1H3;1-4H;;1H4
InChIKeyKRSZUGWIZSGICV-UHFFFAOYSA-N
MW1919.80 g/mol
LogP16.80
Rot. Bonds19

About 5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol

5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol (PubChem CID 159221473) has the molecular formula C89H128Br3N15O17 and a molecular weight of 1919.80 g/mol. Its IUPAC name is 5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol.

Molecular Properties

Compound Name5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol
PubChem CID159221473
Molecular FormulaC89H128Br3N15O17
Molecular Weight1919.80 g/mol
Exact Mass1915.72
IUPAC Name5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol
SMILESC.CC(O)c1cncc(CN(C)C(=O)OC(C)(C)C)c1.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(C=O)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(CO)c1)C(=O)OC(C)(C)C.CNCc1cncc(Br)c1.CNCc1cncc(C(C)O)c1.Cc1cncc(CN(C)C(=O)OC(C)(C)C)c1.O=C=O.O=Cc1cncc(Br)c1
InChIInChI=1S/C14H22N2O3.C13H20N2O3.C13H18N2O3.C13H20N2O2.C12H17BrN2O2.C9H14N2O.C7H9BrN2.C6H4BrNO.CO2.CH4/c1-10(17)12-6-11(7-15-8-12)9-16(5)13(18)19-14(2,3)4;2*1-13(2,3)18-12(17)15(4)8-10-5-11(9-16)7-14-6-10;1-10-6-11(8-14-7-10)9-15(5)12(16)17-13(2,3)4;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;1-7(12)9-3-8(4-10-2)5-11-6-9;1-9-3-6-2-7(8)5-10-4-6;7-6-1-5(4-9)2-8-3-6;2-1-3;/h6-8,10,17H,9H2,1-5H3;5-7,16H,8-9H2,1-4H3;5-7,9H,8H2,1-4H3;6-8H,9H2,1-5H3;5-7H,8H2,1-4H3;3,5-7,10,12H,4H2,1-2H3;2,4-5,9H,3H2,1H3;1-4H;;1H4
InChIKeyKRSZUGWIZSGICV-UHFFFAOYSA-N
XLogP16.80
TPSA403.85 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001919.80
LogP ≤ 516.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol with MolForge

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Related Compounds

Octaoxidanium;dizinc;tetrakis(5-bromopyridine-3-carboxylate);tetrakis(5-bromopyridine-3-carboxylic acid)
CID 168348334
[tetraaquabis(5-bromonicotinato-kO)ytterbium(III)] [diaquabis(5-bromonicotinato-k2O,O')bis(5-bromonicotinato-kO)dysprosium(III)] bis(5-bromonicotinic acid)
CID 168354561
[tetraaquabis(5-bromonicotinato-kO)terbium(III)][diaquabis(5-bromonicotinato-k2O,O')bis(5-bromonicotinato-kO)terbium(III)] bis(5-bromonicotinic acid)
CID 168354562
6-Bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride
CID 157105647
6-amino-5-bromo-N-methyl-N-propylpyridine-3-carboxamide;6-amino-5-bromopyridine-3-carboxylic acid;tert-butyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-bromopyridine-3-carboxylate
CID 157373417
tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(5-formyl-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;6-[5-(1-hydroxy-2-methylpropyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;2-methyl-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-ol
CID 157610416
N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate
CID 158073842
Ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid
CID 158254383
3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine;tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 3-O-methyl 7,8-dihydro-5H-1,6-naphthyridine-3,6-dicarboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate;hydrochloride
CID 158255386
2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide
CID 158572491
CID 158903897
CID 158903897
Sodium;3-bromo-5-[dideuterio(deuteriooxy)methyl]pyridine;3-bromo-5-[dideuterio(piperidin-1-yl)methyl]pyridine;[(5-bromo-3-pyridinyl)-dideuteriomethyl] methanesulfonate;methyl 5-bromopyridine-3-carboxylate;piperidine;tetradeuterioboranuide
CID 159294083

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol?
The IUPAC name of 5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol (CID 159221473) is 5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol.
What is the SMILES notation for 5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol?
The canonical SMILES for 5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol is C.CC(O)c1cncc(CN(C)C(=O)OC(C)(C)C)c1.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(C=O)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(CO)c1)C(=O)OC(C)(C)C.CNCc1cncc(Br)c1.CNCc1cncc(C(C)O)c1.Cc1cncc(CN(C)C(=O)OC(C)(C)C)c1.O=C=O.O=Cc1cncc(Br)c1.
What is the InChIKey of 5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol?
The InChIKey is KRSZUGWIZSGICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3.C13H20N2O3.C13H18N2O3.C13H20N2O2.C12H17BrN2O2.C9H14N2O.C7H9BrN2.C6H4BrNO.CO2.CH4/c1-10(17)12-6-11(7-15-8-12)9-16(5)13(18)19-14(2,3)4;2*1-13(2,3)18-12(17)15(4)8-10-5-11(9-16)7-14-6-10;1-10-6-11(8-14-7-10)9-15(5)12(16)17-13(2,3)4;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;1-7(12)9-3-8(4-10-2)5-11-6-9;1-9-3-6-2-7(8)5-10-4-6;7-6-1-5(4-9)2-8-3-6;2-1-3;/h6-8,10,17H,9H2,1-5H3;5-7,16H,8-9H2,1-4H3;5-7,9H,8H2,1-4H3;6-8H,9H2,1-5H3;5-7H,8H2,1-4H3;3,5-7,10,12H,4H2,1-2H3;2,4-5,9H,3H2,1H3;1-4H;;1H4.
What are the key properties of 5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol?
5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol has a molecular weight of 1919.80 g/mol, XLogP of 16.80, 19 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-N-methylmethanamine;tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-formyl-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(hydroxymethyl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[(5-methyl-3-pyridinyl)methyl]carbamate;carbon dioxide;methane;1-[5-(methylaminomethyl)-3-pyridinyl]ethanol is sourced from PubChem (CID 159221473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).