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

C39H67BClN9O6 — CID 163480739

About 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

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 (PubChem CID 163480739) has the molecular formula C39H67BClN9O6 and a molecular weight of 804.29 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163480739
• Molecular Formula: C39H67BClN9O6
• Molecular Weight: 804.29 g/mol
• Exact Mass: 803.50
• IUPAC Name: 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
• SMILES: C.C.C.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1nccc(N(C)C)c1[N+](=O)[O-].CC(C)c1nccc(N(C)C)c1N.CN(C)c1nccc(Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C10H13N3O2.C10H17N3.C9H17BO2.C7H8ClN3O2.3CH4/c1-7(2)9-10(13(14)15)8(12(3)4)5-6-11-9;1-7(2)10-9(11)8(13(3)4)5-6-12-10;1-7(2)10-11-8(3,4)9(5,6)12-10;1-10(2)7-6(11(12)13)5(8)3-4-9-7;;;/h5-6H,1H2,2-4H3;5-7H,11H2,1-4H3;1H2,2-6H3;3-4H,1-2H3;3*1H4
• InChIKey: CEHHPKXYSSQURZ-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 179.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.29
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1nccc(N(C)C)c1[N+](=O)[O-].CC(C)c1nccc(N(C)C)c1N.CN(C)c1nccc(Cl)c1[N+](=O)[O-].

What is the InChIKey of 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?

The InChIKey is CEHHPKXYSSQURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.C10H17N3.C9H17BO2.C7H8ClN3O2.3CH4/c1-7(2)9-10(13(14)15)8(12(3)4)5-6-11-9;1-7(2)10-9(11)8(13(3)4)5-6-12-10;1-7(2)10-11-8(3,4)9(5,6)12-10;1-10(2)7-6(11(12)13)5(8)3-4-9-7;;;/h5-6H,1H2,2-4H3;5-7H,11H2,1-4H3;1H2,2-6H3;3-4H,1-2H3;3*1H4.

What are the key properties of 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?

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 has a molecular weight of 804.29 g/mol, XLogP of 9.75, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163480739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).