4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide

C17H25BrN2O — CID 102629152

IUPAC4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCc1ccc(Br)c(NC(=O)C2CCC(N)C(C)C2(C)C)c1
InChIInChI=1S/C17H25BrN2O/c1-10-5-7-13(18)15(9-10)20-16(21)12-6-8-14(19)11(2)17(12,3)4/h5,7,9,11-12,14H,6,8,19H2,1-4H3,(H,20,21)
InChIKeyWANPYDZUDZCZCM-UHFFFAOYSA-N
MW353.30 g/mol
LogP4.10
Rot. Bonds2

About 4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide

4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide (PubChem CID 102629152) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
PubChem CID102629152
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCc1ccc(Br)c(NC(=O)C2CCC(N)C(C)C2(C)C)c1
InChIInChI=1S/C17H25BrN2O/c1-10-5-7-13(18)15(9-10)20-16(21)12-6-8-14(19)11(2)17(12,3)4/h5,7,9,11-12,14H,6,8,19H2,1-4H3,(H,20,21)
InChIKeyWANPYDZUDZCZCM-UHFFFAOYSA-N
XLogP4.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide (CID 102629152) is 4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide is Cc1ccc(Br)c(NC(=O)C2CCC(N)C(C)C2(C)C)c1.
What is the InChIKey of 4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is WANPYDZUDZCZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-10-5-7-13(18)15(9-10)20-16(21)12-6-8-14(19)11(2)17(12,3)4/h5,7,9,11-12,14H,6,8,19H2,1-4H3,(H,20,21).
What are the key properties of 4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 353.30 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 102629152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).