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

C15H20BrNO4 — CID 60954211

IUPAC6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
SMILESCOc1ccc(Br)cc1CN(C)C(=O)CCCCC(=O)O
InChIInChI=1S/C15H20BrNO4/c1-17(14(18)5-3-4-6-15(19)20)10-11-9-12(16)7-8-13(11)21-2/h7-9H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyTYFPMNFIYCTBHQ-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.06
Rot. Bonds8

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

6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid (PubChem CID 60954211) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
PubChem CID60954211
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
SMILESCOc1ccc(Br)cc1CN(C)C(=O)CCCCC(=O)O
InChIInChI=1S/C15H20BrNO4/c1-17(14(18)5-3-4-6-15(19)20)10-11-9-12(16)7-8-13(11)21-2/h7-9H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyTYFPMNFIYCTBHQ-UHFFFAOYSA-N
XLogP3.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic 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

N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119682810
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-[(2-phenylacetyl)amino]propanamide
CID 29416457
4-amino-N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115155486
tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 31152856
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 31152699
5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 119234651
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide
CID 60628271
N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 39757384

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid (CID 60954211) is 6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid is COc1ccc(Br)cc1CN(C)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid?
The InChIKey is TYFPMNFIYCTBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-17(14(18)5-3-4-6-15(19)20)10-11-9-12(16)7-8-13(11)21-2/h7-9H,3-6,10H2,1-2H3,(H,19,20).
What are the key properties of 6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid?
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 60954211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).