methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate

C15H21BrN2O3 — CID 102766831

IUPACmethyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(=O)NCC(C)C)c(Br)c1
InChIInChI=1S/C15H21BrN2O3/c1-10(2)7-18-14(19)9-17-8-12-5-4-11(6-13(12)16)15(20)21-3/h4-6,10,17H,7-9H2,1-3H3,(H,18,19)
InChIKeyDKXHRGOCPNAIQF-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.10
Rot. Bonds7

About methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate

methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate (PubChem CID 102766831) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate
PubChem CID102766831
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Namemethyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(=O)NCC(C)C)c(Br)c1
InChIInChI=1S/C15H21BrN2O3/c1-10(2)7-18-14(19)9-17-8-12-5-4-11(6-13(12)16)15(20)21-3/h4-6,10,17H,7-9H2,1-3H3,(H,18,19)
InChIKeyDKXHRGOCPNAIQF-UHFFFAOYSA-N
XLogP2.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263368
methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate
CID 102766740
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
CID 102766729
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate (CID 102766831) is methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate is COC(=O)c1ccc(CNCC(=O)NCC(C)C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate?
The InChIKey is DKXHRGOCPNAIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-10(2)7-18-14(19)9-17-8-12-5-4-11(6-13(12)16)15(20)21-3/h4-6,10,17H,7-9H2,1-3H3,(H,18,19).
What are the key properties of methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate?
methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate has a molecular weight of 357.25 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate is sourced from PubChem (CID 102766831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).