1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine

C14H19BrN2O2 — CID 114048666

IUPAC1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine
SMILESCC1CCC(C)N(Cc2cccc([N+](=O)[O-])c2Br)C1
InChIInChI=1S/C14H19BrN2O2/c1-10-6-7-11(2)16(8-10)9-12-4-3-5-13(14(12)15)17(18)19/h3-5,10-11H,6-9H2,1-2H3
InChIKeyNHQPIWIMDNXXDG-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.98
Rot. Bonds3

About 1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine

1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine (PubChem CID 114048666) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine.

Molecular Properties

Compound Name1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine
PubChem CID114048666
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine
SMILESCC1CCC(C)N(Cc2cccc([N+](=O)[O-])c2Br)C1
InChIInChI=1S/C14H19BrN2O2/c1-10-6-7-11(2)16(8-10)9-12-4-3-5-13(14(12)15)17(18)19/h3-5,10-11H,6-9H2,1-2H3
InChIKeyNHQPIWIMDNXXDG-UHFFFAOYSA-N
XLogP3.98
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779
2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
CID 114048711
(3R,6S)-6-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95302032
1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione
CID 114048693
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903
[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 114382210
[5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 115486068
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitroaniline
CID 107350860
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
7-[(2,5-dimethylpiperidin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 113278021
N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025353

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine?
The IUPAC name of 1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine (CID 114048666) is 1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine.
What is the SMILES notation for 1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine?
The canonical SMILES for 1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine is CC1CCC(C)N(Cc2cccc([N+](=O)[O-])c2Br)C1.
What is the InChIKey of 1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine?
The InChIKey is NHQPIWIMDNXXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-6-7-11(2)16(8-10)9-12-4-3-5-13(14(12)15)17(18)19/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine?
1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine has a molecular weight of 327.22 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine is sourced from PubChem (CID 114048666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).