3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine

C13H19BrN4O2 — CID 104507914

IUPAC3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCC2CCN(C)CC2)c1Br
InChIInChI=1S/C13H19BrN4O2/c1-9-11(18(19)20)8-16-13(12(9)14)15-7-10-3-5-17(2)6-4-10/h8,10H,3-7H2,1-2H3,(H,15,16)
InChIKeyQMXOVXKRSAJYHS-UHFFFAOYSA-N
MW343.23 g/mol
LogP2.81
Rot. Bonds4

About 3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine

3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine (PubChem CID 104507914) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
PubChem CID104507914
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCC2CCN(C)CC2)c1Br
InChIInChI=1S/C13H19BrN4O2/c1-9-11(18(19)20)8-16-13(12(9)14)15-7-10-3-5-17(2)6-4-10/h8,10H,3-7H2,1-2H3,(H,15,16)
InChIKeyQMXOVXKRSAJYHS-UHFFFAOYSA-N
XLogP2.81
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.81
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

3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507830
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 104508063
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043245
3-bromo-4-methyl-5-nitro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 104507908
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81437833
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104576465
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
CID 104508299
3-bromo-4-methyl-5-nitro-N-(2-pyrazol-1-ylethyl)pyridin-2-amine
CID 104507865

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine (CID 104507914) is 3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NCC2CCN(C)CC2)c1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine?
The InChIKey is QMXOVXKRSAJYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-9-11(18(19)20)8-16-13(12(9)14)15-7-10-3-5-17(2)6-4-10/h8,10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine?
3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine has a molecular weight of 343.23 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 104507914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).