N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide

C14H20Br2N2O — CID 129318364

IUPACN-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide
SMILESC[N+]([O-])(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C14H20Br2N2O/c1-18(19,12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3
InChIKeyGQLOSIJWCOMKDT-UHFFFAOYSA-N
MW392.14 g/mol
LogP4.57
Rot. Bonds3

About N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide

N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide (PubChem CID 129318364) has the molecular formula C14H20Br2N2O and a molecular weight of 392.14 g/mol. Its IUPAC name is N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide.

Molecular Properties

Compound NameN-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide
PubChem CID129318364
Molecular FormulaC14H20Br2N2O
Molecular Weight392.14 g/mol
Exact Mass389.99
IUPAC NameN-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide
SMILESC[N+]([O-])(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C14H20Br2N2O/c1-18(19,12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3
InChIKeyGQLOSIJWCOMKDT-UHFFFAOYSA-N
XLogP4.57
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.14
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide?
The IUPAC name of N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide (CID 129318364) is N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide.
What is the SMILES notation for N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide?
The canonical SMILES for N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide is C[N+]([O-])(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide?
The InChIKey is GQLOSIJWCOMKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N2O/c1-18(19,12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3.
What are the key properties of N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide?
N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide has a molecular weight of 392.14 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3,5-dibromophenyl)methyl]-N-methylcyclohexanamine oxide is sourced from PubChem (CID 129318364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).