methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate

C20H24BrNO4 — CID 70071463

IUPACmethyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C11H15NO2.C9H9BrO2/c1-12(2)8-9-4-6-10(7-5-9)11(13)14-3;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-7H,8H2,1-3H3;2-5H,6H2,1H3
InChIKeyPKRFCIIQPFHPIA-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.90
Rot. Bonds5

About methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate

methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate (PubChem CID 70071463) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
PubChem CID70071463
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC Namemethyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C11H15NO2.C9H9BrO2/c1-12(2)8-9-4-6-10(7-5-9)11(13)14-3;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-7H,8H2,1-3H3;2-5H,6H2,1H3
InChIKeyPKRFCIIQPFHPIA-UHFFFAOYSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
methyl 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 43216141
methyl 4-[[bis(prop-2-enyl)amino]methyl]benzoate
CID 10263907
[4-(bromomethyl)benzoyl] 4-(bromomethyl)benzenecarboperoxoate
CID 19792326
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457
methyl 2-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]acetate
CID 43409765
2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
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3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate?
The IUPAC name of methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate (CID 70071463) is methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate?
The canonical SMILES for methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate is COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate?
The InChIKey is PKRFCIIQPFHPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C9H9BrO2/c1-12(2)8-9-4-6-10(7-5-9)11(13)14-3;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-7H,8H2,1-3H3;2-5H,6H2,1H3.
What are the key properties of methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate?
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate has a molecular weight of 422.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate is sourced from PubChem (CID 70071463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).