2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine

C13H17BrN2O3 — CID 114381940

IUPAC2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine
SMILESNC1CCCCC1OCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c14-10-6-5-9(12(7-10)16(17)18)8-19-13-4-2-1-3-11(13)15/h5-7,11,13H,1-4,8,15H2
InChIKeyAJCJJXORYLVBHV-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.14
Rot. Bonds4

About 2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine

2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine (PubChem CID 114381940) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine
PubChem CID114381940
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine
SMILESNC1CCCCC1OCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c14-10-6-5-9(12(7-10)16(17)18)8-19-13-4-2-1-3-11(13)15/h5-7,11,13H,1-4,8,15H2
InChIKeyAJCJJXORYLVBHV-UHFFFAOYSA-N
XLogP3.14
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.14
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

2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol
CID 114381847
4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine
CID 114380918
1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine
CID 114381927
2-[(2-bromophenyl)methoxy]cycloheptan-1-amine
CID 82831822
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one
CID 114381950
[1-[(4-bromo-2-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 114382185
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
CID 114382169
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine (CID 114381940) is 2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine is NC1CCCCC1OCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine?
The InChIKey is AJCJJXORYLVBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-10-6-5-9(12(7-10)16(17)18)8-19-13-4-2-1-3-11(13)15/h5-7,11,13H,1-4,8,15H2.
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine?
2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine has a molecular weight of 329.19 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine is sourced from PubChem (CID 114381940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).