2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

C51H82BCl3N12O8 — CID 158219380

IUPAC2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1nccc(N(CC)CC)c1[N+](=O)[O-].CCN(CC)c1ccnc(C(C)C)c1N.CCN(CC)c1ccnc(Cl)c1[N+](=O)[O-].CCNCC.O=[N+]([O-])c1c(Cl)ccnc1Cl.[H][H]
InChIInChI=1S/C12H17N3O2.C12H21N3.C9H17BO2.C9H12ClN3O2.C5H2Cl2N2O2.C4H11N.H2/c1-5-14(6-2)10-7-8-13-11(9(3)4)12(10)15(16)17;1-5-15(6-2)10-7-8-14-12(9(3)4)11(10)13;1-7(2)10-11-8(3,4)9(5,6)12-10;1-3-12(4-2)7-5-6-11-9(10)8(7)13(14)15;6-3-1-2-8-5(7)4(3)9(10)11;1-3-5-4-2;/h7-8H,3,5-6H2,1-2,4H3;7-9H,5-6,13H2,1-4H3;1H2,2-6H3;5-6H,3-4H2,1-2H3;1-2H;5H,3-4H2,1-2H3;1H
InChIKeyGDBCKUFWTKHZTJ-UHFFFAOYSA-N
MW1108.46 g/mol
LogP13.34
Rot. Bonds17

About 2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (PubChem CID 158219380) has the molecular formula C51H82BCl3N12O8 and a molecular weight of 1108.46 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
PubChem CID158219380
Molecular FormulaC51H82BCl3N12O8
Molecular Weight1108.46 g/mol
Exact Mass1106.55
IUPAC Name2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1nccc(N(CC)CC)c1[N+](=O)[O-].CCN(CC)c1ccnc(C(C)C)c1N.CCN(CC)c1ccnc(Cl)c1[N+](=O)[O-].CCNCC.O=[N+]([O-])c1c(Cl)ccnc1Cl.[H][H]
InChIInChI=1S/C12H17N3O2.C12H21N3.C9H17BO2.C9H12ClN3O2.C5H2Cl2N2O2.C4H11N.H2/c1-5-14(6-2)10-7-8-13-11(9(3)4)12(10)15(16)17;1-5-15(6-2)10-7-8-14-12(9(3)4)11(10)13;1-7(2)10-11-8(3,4)9(5,6)12-10;1-3-12(4-2)7-5-6-11-9(10)8(7)13(14)15;6-3-1-2-8-5(7)4(3)9(10)11;1-3-5-4-2;/h7-8H,3,5-6H2,1-2,4H3;7-9H,5-6,13H2,1-4H3;1H2,2-6H3;5-6H,3-4H2,1-2H3;1-2H;5H,3-4H2,1-2H3;1H
InChIKeyGDBCKUFWTKHZTJ-UHFFFAOYSA-N
XLogP13.34
TPSA247.21 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.46
LogP ≤ 513.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane with MolForge

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Related Compounds

4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 157337990
4-chloro-N,N-dimethyl-3-nitropyridin-2-amine;N,N-dimethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-dimethyl-2-propan-2-ylpyridine-3,4-diamine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 157877001
2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine
CID 158243566
2-Chloro-3-nitropyridin-4-amine;methane;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine
CID 158726621
2-chloro-N,N-dimethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-dimethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-dimethyl-2-propan-2-ylpyridine-3,4-diamine;N-methylmethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 159908764
2-Chloro-3-nitropyridin-4-amine;methanol;3-nitro-2-pyridin-4-ylpyridin-4-amine;pyridin-4-ylboronic acid;2-pyridin-4-ylpyridine-3,4-diamine
CID 161335052
4-chloro-N,N-dimethyl-3-nitropyridin-2-amine;N,N-dimethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-dimethyl-2-propan-2-ylpyridine-3,4-diamine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 163480739

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (CID 158219380) is 2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1nccc(N(CC)CC)c1[N+](=O)[O-].CCN(CC)c1ccnc(C(C)C)c1N.CCN(CC)c1ccnc(Cl)c1[N+](=O)[O-].CCNCC.O=[N+]([O-])c1c(Cl)ccnc1Cl.[H][H].
What is the InChIKey of 2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The InChIKey is GDBCKUFWTKHZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.C12H21N3.C9H17BO2.C9H12ClN3O2.C5H2Cl2N2O2.C4H11N.H2/c1-5-14(6-2)10-7-8-13-11(9(3)4)12(10)15(16)17;1-5-15(6-2)10-7-8-14-12(9(3)4)11(10)13;1-7(2)10-11-8(3,4)9(5,6)12-10;1-3-12(4-2)7-5-6-11-9(10)8(7)13(14)15;6-3-1-2-8-5(7)4(3)9(10)11;1-3-5-4-2;/h7-8H,3,5-6H2,1-2,4H3;7-9H,5-6,13H2,1-4H3;1H2,2-6H3;5-6H,3-4H2,1-2H3;1-2H;5H,3-4H2,1-2H3;1H.
What are the key properties of 2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 1108.46 g/mol, XLogP of 13.34, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 158219380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).