1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane

C15H21BrN2O2 — CID 107084112

IUPAC1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(c2ccc(CBr)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21BrN2O2/c1-15(2)6-3-8-17(9-7-15)13-5-4-12(11-16)10-14(13)18(19)20/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyYYUUXTZQZIUBQO-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.51
Rot. Bonds3

About 1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane

1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane (PubChem CID 107084112) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
PubChem CID107084112
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(c2ccc(CBr)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21BrN2O2/c1-15(2)6-3-8-17(9-7-15)13-5-4-12(11-16)10-14(13)18(19)20/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyYYUUXTZQZIUBQO-UHFFFAOYSA-N
XLogP4.51
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841
1-[4-(bromomethyl)-2-methylphenyl]-4,4-dimethylpiperidine
CID 107082938
1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine
CID 107084203
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
8-[4-(chloromethyl)-2-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566586
4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine
CID 107083895
1-[4-(bromomethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 107085461
2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
CID 170868552
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 107083888

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane?
The IUPAC name of 1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane (CID 107084112) is 1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane.
What is the SMILES notation for 1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane?
The canonical SMILES for 1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane is CC1(C)CCCN(c2ccc(CBr)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane?
The InChIKey is YYUUXTZQZIUBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-15(2)6-3-8-17(9-7-15)13-5-4-12(11-16)10-14(13)18(19)20/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane?
1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane has a molecular weight of 341.25 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane is sourced from PubChem (CID 107084112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).