N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine

C14H20BrN3O2 — CID 83021877

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
SMILESCC1CCCC(C)N1NCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H20BrN3O2/c1-10-4-3-5-11(2)17(10)16-9-12-6-7-13(18(19)20)8-14(12)15/h6-8,10-11,16H,3-5,9H2,1-2H3
InChIKeyGJTMOXBFQJCGLV-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.62
Rot. Bonds4

About N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine

N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine (PubChem CID 83021877) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
PubChem CID83021877
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
SMILESCC1CCCC(C)N1NCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H20BrN3O2/c1-10-4-3-5-11(2)17(10)16-9-12-6-7-13(18(19)20)8-14(12)15/h6-8,10-11,16H,3-5,9H2,1-2H3
InChIKeyGJTMOXBFQJCGLV-UHFFFAOYSA-N
XLogP3.62
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.62
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

N-[(2-bromo-4-methylphenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83010449
2,6-dimethyl-N-[(4-nitrophenyl)methyl]piperidin-1-amine
CID 83006812
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 104952511
N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359132
N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63492255
N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025703
3-bromo-N-(2,6-dimethylpiperidin-1-yl)-5-nitropyridin-2-amine
CID 83026346
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515438
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine (CID 83021877) is N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine is CC1CCCC(C)N1NCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine?
The InChIKey is GJTMOXBFQJCGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-10-4-3-5-11(2)17(10)16-9-12-6-7-13(18(19)20)8-14(12)15/h6-8,10-11,16H,3-5,9H2,1-2H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine?
N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine has a molecular weight of 342.24 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine is sourced from PubChem (CID 83021877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).