4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide

C16H23BrN2O — CID 95560661

IUPAC4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide
SMILESCN(C)[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O/c1-18(2)14-6-4-5-7-15(14)19(3)16(20)12-8-10-13(17)11-9-12/h8-11,14-15H,4-7H2,1-3H3/t14-,15-/m0/s1
InChIKeyXQCGUPNNNXRBDG-GJZGRUSLSA-N
MW339.28 g/mol
LogP3.39
Rot. Bonds3

About 4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide

4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide (PubChem CID 95560661) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide
PubChem CID95560661
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide
SMILESCN(C)[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O/c1-18(2)14-6-4-5-7-15(14)19(3)16(20)12-8-10-13(17)11-9-12/h8-11,14-15H,4-7H2,1-3H3/t14-,15-/m0/s1
InChIKeyXQCGUPNNNXRBDG-GJZGRUSLSA-N
XLogP3.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide (CID 95560661) is 4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide is CN(C)[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide?
The InChIKey is XQCGUPNNNXRBDG-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-18(2)14-6-4-5-7-15(14)19(3)16(20)12-8-10-13(17)11-9-12/h8-11,14-15H,4-7H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide?
4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide has a molecular weight of 339.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide is sourced from PubChem (CID 95560661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).