methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate

C15H21BrN2O3 — CID 102767418

IUPACmethyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate
SMILESCCCCN(CC(N)=O)Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-3-4-7-18(10-14(17)19)9-12-6-5-11(8-13(12)16)15(20)21-2/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,17,19)
InChIKeyXQCKKPWJRBHQNG-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.32
Rot. Bonds8

About methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate

methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate (PubChem CID 102767418) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate
PubChem CID102767418
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Namemethyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate
SMILESCCCCN(CC(N)=O)Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-3-4-7-18(10-14(17)19)9-12-6-5-11(8-13(12)16)15(20)21-2/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,17,19)
InChIKeyXQCKKPWJRBHQNG-UHFFFAOYSA-N
XLogP2.32
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
CID 102767391
methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003
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
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
2-[(3-bromo-4-methoxyphenyl)methyl-butylamino]acetamide
CID 54942215
methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106916217
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 102766596
2-[(4-amino-2-bromophenyl)methyl-ethylamino]acetamide
CID 103101438
2-[butyl-[(3,5-dibromo-4-hydroxyphenyl)methyl]amino]acetamide
CID 107740264

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate?
The IUPAC name of methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate (CID 102767418) is methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate.
What is the SMILES notation for methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate?
The canonical SMILES for methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate is CCCCN(CC(N)=O)Cc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate?
The InChIKey is XQCKKPWJRBHQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-3-4-7-18(10-14(17)19)9-12-6-5-11(8-13(12)16)15(20)21-2/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,17,19).
What are the key properties of methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate?
methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate has a molecular weight of 357.25 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate is sourced from PubChem (CID 102767418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).