methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate

C17H24BrNO2 — CID 102767216

IUPACmethyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)CC2CCCCC2)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-19(11-13-6-4-3-5-7-13)12-15-9-8-14(10-16(15)18)17(20)21-2/h8-10,13H,3-7,11-12H2,1-2H3
InChIKeyOOBUNAVTAULBLK-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.25
Rot. Bonds5

About methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate

methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate (PubChem CID 102767216) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate
PubChem CID102767216
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Namemethyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)CC2CCCCC2)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-19(11-13-6-4-3-5-7-13)12-15-9-8-14(10-16(15)18)17(20)21-2/h8-10,13H,3-7,11-12H2,1-2H3
InChIKeyOOBUNAVTAULBLK-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
CID 102767076
methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate
CID 102767577
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 145134119
N-[(2-bromo-4-fluorophenyl)methyl]-1-cyclohexyl-N-methylmethanamine
CID 63458821
methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106916217
methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
CID 102768022
methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate
CID 102767376
methyl 2-[[cyclohexylmethyl(methyl)amino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135901406
methyl 3-bromo-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 102767039
1-(3-bromo-4-methoxyphenyl)-2-[cyclopentylmethyl(methyl)amino]ethanone
CID 63630548
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate (CID 102767216) is methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C)CC2CCCCC2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate?
The InChIKey is OOBUNAVTAULBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-19(11-13-6-4-3-5-7-13)12-15-9-8-14(10-16(15)18)17(20)21-2/h8-10,13H,3-7,11-12H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate?
methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate has a molecular weight of 354.29 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 102767216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).