[4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate

C20H22Br2N2O2 — CID 132520170

IUPAC[4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate
SMILESNc1c(Br)cc(Br)cc1CNC1CCC(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22Br2N2O2/c21-15-10-14(19(23)18(22)11-15)12-24-16-6-8-17(9-7-16)26-20(25)13-4-2-1-3-5-13/h1-5,10-11,16-17,24H,6-9,12,23H2
InChIKeyCITWKNWSZULKSZ-UHFFFAOYSA-N
MW482.22 g/mol
LogP5.05
Rot. Bonds5

About [4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate

[4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate (PubChem CID 132520170) has the molecular formula C20H22Br2N2O2 and a molecular weight of 482.22 g/mol. Its IUPAC name is [4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate.

Molecular Properties

Compound Name[4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate
PubChem CID132520170
Molecular FormulaC20H22Br2N2O2
Molecular Weight482.22 g/mol
Exact Mass480.00
IUPAC Name[4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate
SMILESNc1c(Br)cc(Br)cc1CNC1CCC(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22Br2N2O2/c21-15-10-14(19(23)18(22)11-15)12-24-16-6-8-17(9-7-16)26-20(25)13-4-2-1-3-5-13/h1-5,10-11,16-17,24H,6-9,12,23H2
InChIKeyCITWKNWSZULKSZ-UHFFFAOYSA-N
XLogP5.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.22
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate?
The IUPAC name of [4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate (CID 132520170) is [4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate.
What is the SMILES notation for [4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate?
The canonical SMILES for [4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate is Nc1c(Br)cc(Br)cc1CNC1CCC(OC(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate?
The InChIKey is CITWKNWSZULKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2N2O2/c21-15-10-14(19(23)18(22)11-15)12-24-16-6-8-17(9-7-16)26-20(25)13-4-2-1-3-5-13/h1-5,10-11,16-17,24H,6-9,12,23H2.
What are the key properties of [4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate?
[4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate has a molecular weight of 482.22 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate is sourced from PubChem (CID 132520170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).