methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate

C14H19BrN2O3 — CID 106344845

IUPACmethyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
SMILESCOC(=O)c1ccc(CNC(C(N)=O)C(C)C)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-8(2)12(13(16)18)17-7-10-5-4-9(6-11(10)15)14(19)20-3/h4-6,8,12,17H,7H2,1-3H3,(H2,16,18)
InChIKeyAPGXMNFCYLFJSY-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.84
Rot. Bonds6

About methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate

methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate (PubChem CID 106344845) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
PubChem CID106344845
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
SMILESCOC(=O)c1ccc(CNC(C(N)=O)C(C)C)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-8(2)12(13(16)18)17-7-10-5-4-9(6-11(10)15)14(19)20-3/h4-6,8,12,17H,7H2,1-3H3,(H2,16,18)
InChIKeyAPGXMNFCYLFJSY-UHFFFAOYSA-N
XLogP1.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate with MolForge

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Related Compounds

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methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
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methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
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methyl 3-bromo-4-(methylaminomethyl)benzoate
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methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
CID 102766625
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate
CID 102766516

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate?
The IUPAC name of methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate (CID 106344845) is methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate.
What is the SMILES notation for methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate?
The canonical SMILES for methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate is COC(=O)c1ccc(CNC(C(N)=O)C(C)C)c(Br)c1.
What is the InChIKey of methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate?
The InChIKey is APGXMNFCYLFJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-8(2)12(13(16)18)17-7-10-5-4-9(6-11(10)15)14(19)20-3/h4-6,8,12,17H,7H2,1-3H3,(H2,16,18).
What are the key properties of methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate?
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate has a molecular weight of 343.22 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate is sourced from PubChem (CID 106344845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).