methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate

C14H18BrNO3 — CID 102766465

IUPACmethyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2CCCO2)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-18-14(17)10-4-5-11(13(15)7-10)8-16-9-12-3-2-6-19-12/h4-5,7,12,16H,2-3,6,8-9H2,1H3
InChIKeyGLJJWYPWDYITJH-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.50
Rot. Bonds5

About methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate

methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate (PubChem CID 102766465) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
PubChem CID102766465
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2CCCO2)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-18-14(17)10-4-5-11(13(15)7-10)8-16-9-12-3-2-6-19-12/h4-5,7,12,16H,2-3,6,8-9H2,1H3
InChIKeyGLJJWYPWDYITJH-UHFFFAOYSA-N
XLogP2.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate
CID 106493670
N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 81495268
N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
CID 102766729
methyl 4-[5-[[[(2S)-oxolan-2-yl]methylamino]methyl]furan-2-yl]benzoate
CID 8636615
methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
CID 102766544
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345
N-[(2,5-dibromophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 114369310
methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate
CID 8002711
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
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-[(oxolan-2-ylmethylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate (CID 102766465) is methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate is COC(=O)c1ccc(CNCC2CCCO2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate?
The InChIKey is GLJJWYPWDYITJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-18-14(17)10-4-5-11(13(15)7-10)8-16-9-12-3-2-6-19-12/h4-5,7,12,16H,2-3,6,8-9H2,1H3.
What are the key properties of methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate?
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate has a molecular weight of 328.21 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate is sourced from PubChem (CID 102766465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).