1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine

C13H17BrN2O2 — CID 113335244

IUPAC1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H17BrN2O2/c1-10-4-6-15(7-5-10)9-11-2-3-12(14)13(8-11)16(17)18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyPACQABCMYWSBRN-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.59
Rot. Bonds3

About 1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine

1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine (PubChem CID 113335244) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
PubChem CID113335244
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H17BrN2O2/c1-10-4-6-15(7-5-10)9-11-2-3-12(14)13(8-11)16(17)18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyPACQABCMYWSBRN-UHFFFAOYSA-N
XLogP3.59
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.59
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

1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 115558520
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 115558500
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115558603
1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 113335252
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557926

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine (CID 113335244) is 1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine is CC1CCN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine?
The InChIKey is PACQABCMYWSBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-10-4-6-15(7-5-10)9-11-2-3-12(14)13(8-11)16(17)18/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine?
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine has a molecular weight of 313.19 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine is sourced from PubChem (CID 113335244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).