(3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate

C17H24BrNO2 — CID 107874082

IUPAC(3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H24BrNO2/c1-10-5-13(9-17(3,4)8-10)21-16(20)14-6-12(18)7-15(19)11(14)2/h6-7,10,13H,5,8-9,19H2,1-4H3
InChIKeyHTSGJSBCZPXRBY-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.71
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate

(3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107874082) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
PubChem CID107874082
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name(3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H24BrNO2/c1-10-5-13(9-17(3,4)8-10)21-16(20)14-6-12(18)7-15(19)11(14)2/h6-7,10,13H,5,8-9,19H2,1-4H3
InChIKeyHTSGJSBCZPXRBY-UHFFFAOYSA-N
XLogP4.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate (CID 107874082) is (3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate is Cc1c(N)cc(Br)cc1C(=O)OC1CC(C)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is HTSGJSBCZPXRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-10-5-13(9-17(3,4)8-10)21-16(20)14-6-12(18)7-15(19)11(14)2/h6-7,10,13H,5,8-9,19H2,1-4H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate?
(3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 354.29 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107874082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).