1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine

C11H16BrN3O2 — CID 79523278

IUPAC1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1ncc([N+](=O)[O-])cc1Br)C(C)C
InChIInChI=1S/C11H16BrN3O2/c1-7(2)10(13-3)5-11-9(12)4-8(6-14-11)15(16)17/h4,6-7,10,13H,5H2,1-3H3
InChIKeyAPFWCQPVXKHEFA-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.54
Rot. Bonds5

About 1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine

1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine (PubChem CID 79523278) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine
PubChem CID79523278
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1ncc([N+](=O)[O-])cc1Br)C(C)C
InChIInChI=1S/C11H16BrN3O2/c1-7(2)10(13-3)5-11-9(12)4-8(6-14-11)15(16)17/h4,6-7,10,13H,5H2,1-3H3
InChIKeyAPFWCQPVXKHEFA-UHFFFAOYSA-N
XLogP2.54
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-3-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine
CID 63202365
1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine
CID 79523633
2-(3-bromo-5-nitro-2-pyridinyl)-N-ethyl-1-phenylethanamine
CID 79531257
3-(3-bromo-5-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 79523548
3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine
CID 79524589
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701
1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66109943
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66094339
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
CID 79534255

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine?
The IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine (CID 79523278) is 1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine is CNC(Cc1ncc([N+](=O)[O-])cc1Br)C(C)C.
What is the InChIKey of 1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine?
The InChIKey is APFWCQPVXKHEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-7(2)10(13-3)5-11-9(12)4-8(6-14-11)15(16)17/h4,6-7,10,13H,5H2,1-3H3.
What are the key properties of 1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine?
1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine has a molecular weight of 302.17 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 79523278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).