6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid

C16H24BrNO3 — CID 65322752

IUPAC6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid
SMILESCOc1ccc(Br)c(CNC(C)CCCC(C)C(=O)O)c1
InChIInChI=1S/C16H24BrNO3/c1-11(16(19)20)5-4-6-12(2)18-10-13-9-14(21-3)7-8-15(13)17/h7-9,11-12,18H,4-6,10H2,1-3H3,(H,19,20)
InChIKeyWRMHJBOVTBKJTO-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.83
Rot. Bonds9

About 6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid

6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid (PubChem CID 65322752) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid
PubChem CID65322752
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid
SMILESCOc1ccc(Br)c(CNC(C)CCCC(C)C(=O)O)c1
InChIInChI=1S/C16H24BrNO3/c1-11(16(19)20)5-4-6-12(2)18-10-13-9-14(21-3)7-8-15(13)17/h7-9,11-12,18H,4-6,10H2,1-3H3,(H,19,20)
InChIKeyWRMHJBOVTBKJTO-UHFFFAOYSA-N
XLogP3.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid 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

4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
CID 81008924
N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine
CID 83186503
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 102563008
2-[(2-bromo-5-methoxyphenyl)methylamino]-N,4-dimethylpentanamide
CID 103827953
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
CID 65324217
N-[(2-bromo-5-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 65323547
N-[(2-bromo-5-methoxyphenyl)methyl]octan-4-amine
CID 106023506
4-[(2-fluoro-4-methoxyphenyl)methylamino]pentan-1-ol
CID 113357039
N-[(2-bromo-5-methoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271187
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 65323834

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid?
The IUPAC name of 6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid (CID 65322752) is 6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid?
The canonical SMILES for 6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid is COc1ccc(Br)c(CNC(C)CCCC(C)C(=O)O)c1.
What is the InChIKey of 6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid?
The InChIKey is WRMHJBOVTBKJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-11(16(19)20)5-4-6-12(2)18-10-13-9-14(21-3)7-8-15(13)17/h7-9,11-12,18H,4-6,10H2,1-3H3,(H,19,20).
What are the key properties of 6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid?
6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid has a molecular weight of 358.28 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid is sourced from PubChem (CID 65322752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).