methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate

C16H24BrNO3 — CID 79621529

IUPACmethyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate
SMILESCCC(N)Cc1cccc(Br)c1OCC(C)(C)C(=O)OC
InChIInChI=1S/C16H24BrNO3/c1-5-12(18)9-11-7-6-8-13(17)14(11)21-10-16(2,3)15(19)20-4/h6-8,12H,5,9-10,18H2,1-4H3
InChIKeyGMSDDJMZUPDAFQ-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.31
Rot. Bonds7

About methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate

methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate (PubChem CID 79621529) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate
PubChem CID79621529
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Namemethyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate
SMILESCCC(N)Cc1cccc(Br)c1OCC(C)(C)C(=O)OC
InChIInChI=1S/C16H24BrNO3/c1-5-12(18)9-11-7-6-8-13(17)14(11)21-10-16(2,3)15(19)20-4/h6-8,12H,5,9-10,18H2,1-4H3
InChIKeyGMSDDJMZUPDAFQ-UHFFFAOYSA-N
XLogP3.31
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate 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-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79619837
methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620900
methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate
CID 79621644
4-[2-(2-aminobutyl)-6-bromophenoxy]-N-methylbutanamide
CID 63890179
1-(3-bromo-2-propoxyphenyl)butan-2-amine
CID 61392389
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
methyl 3-[2-(2-aminopropyl)-6-chlorophenoxy]-2,2-dimethylpropanoate
CID 115958284
3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 115958830
methyl 3-[2-(2-aminopropyl)phenoxy]-2,2-dimethylpropanoate
CID 79621575
methyl 3-[[6-(2-aminobutyl)-3-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 79796345
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
2-[2-(2-aminobutyl)-6-bromophenoxy]-N-cyclopropylpropanamide
CID 61392465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate (CID 79621529) is methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate is CCC(N)Cc1cccc(Br)c1OCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate?
The InChIKey is GMSDDJMZUPDAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-5-12(18)9-11-7-6-8-13(17)14(11)21-10-16(2,3)15(19)20-4/h6-8,12H,5,9-10,18H2,1-4H3.
What are the key properties of methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate?
methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate has a molecular weight of 358.28 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79621529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).