[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate

C16H22BrNO2 — CID 7740346

IUPAC[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate
SMILESCN(C)C[C@@H]1CCCC[C@@H]1OC(=O)c1ccccc1Br
InChIInChI=1S/C16H22BrNO2/c1-18(2)11-12-7-3-6-10-15(12)20-16(19)13-8-4-5-9-14(13)17/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyVQHCTHINQUIDFZ-WFASDCNBSA-N
MW340.26 g/mol
LogP3.73
Rot. Bonds4

About [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate

[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate (PubChem CID 7740346) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate.

Molecular Properties

Compound Name[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate
PubChem CID7740346
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate
SMILESCN(C)C[C@@H]1CCCC[C@@H]1OC(=O)c1ccccc1Br
InChIInChI=1S/C16H22BrNO2/c1-18(2)11-12-7-3-6-10-15(12)20-16(19)13-8-4-5-9-14(13)17/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyVQHCTHINQUIDFZ-WFASDCNBSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
(2-ethylcyclohexyl) 2-amino-3-bromobenzoate
CID 63539694
(2-ethylcyclohexyl) 2-acetylbenzoate
CID 123724053
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 7721930
[(1R,2R)-2-(2-chlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium
CID 7721825
(2-ethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446967
(1-methylpiperidin-3-yl) 2-bromobenzoate
CID 4991215
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] N-(2-propoxyphenyl)carbamate
CID 44724516
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate
CID 100985532
(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate
CID 61308311
[2-(2-fluorobenzoyl)oxycyclohexyl] 2-fluorobenzoate
CID 45155689
[2-[(dimethylamino)methyl]cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 91941951

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate?
The IUPAC name of [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate (CID 7740346) is [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate.
What is the SMILES notation for [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate?
The canonical SMILES for [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate is CN(C)C[C@@H]1CCCC[C@@H]1OC(=O)c1ccccc1Br.
What is the InChIKey of [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate?
The InChIKey is VQHCTHINQUIDFZ-WFASDCNBSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-18(2)11-12-7-3-6-10-15(12)20-16(19)13-8-4-5-9-14(13)17/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate?
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate has a molecular weight of 340.26 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate is sourced from PubChem (CID 7740346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).