2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine

C14H21BrN4O2 — CID 104508244

IUPAC2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(c2ncc([N+](=O)[O-])c(C)c2Br)CC1
InChIInChI=1S/C14H21BrN4O2/c1-10-12(19(20)21)9-17-14(13(10)15)18-7-4-11(5-8-18)3-6-16-2/h9,11,16H,3-8H2,1-2H3
InChIKeyNUNKMALWHSNOHD-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.89
Rot. Bonds5

About 2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine

2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine (PubChem CID 104508244) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine
PubChem CID104508244
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Name2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(c2ncc([N+](=O)[O-])c(C)c2Br)CC1
InChIInChI=1S/C14H21BrN4O2/c1-10-12(19(20)21)9-17-14(13(10)15)18-7-4-11(5-8-18)3-6-16-2/h9,11,16H,3-8H2,1-2H3
InChIKeyNUNKMALWHSNOHD-UHFFFAOYSA-N
XLogP2.89
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[1-(3-bromo-4-methyl-2-pyridinyl)piperidin-4-yl]-N-methylethanamine
CID 106876147
2-[1-(5-bromo-3-chloro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine
CID 103582806
2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 115556108
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407331
N-methyl-2-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]ethanamine
CID 104540865
3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 104507914
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid
CID 122106600
5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
CID 61421763
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 66082496
2-[1-(5-iodopyrimidin-4-yl)piperidin-4-yl]-N-methylethanamine
CID 66321092
2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 115558520
2-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]-N-methylethanamine
CID 116648613

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine?
The IUPAC name of 2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine (CID 104508244) is 2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine is CNCCC1CCN(c2ncc([N+](=O)[O-])c(C)c2Br)CC1.
What is the InChIKey of 2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine?
The InChIKey is NUNKMALWHSNOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-10-12(19(20)21)9-17-14(13(10)15)18-7-4-11(5-8-18)3-6-16-2/h9,11,16H,3-8H2,1-2H3.
What are the key properties of 2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine?
2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine has a molecular weight of 357.25 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine is sourced from PubChem (CID 104508244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).