2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid

C15H22BrNO4 — CID 83034882

IUPAC2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1c(Br)cccc1CNCCOC)C(=O)O
InChIInChI=1S/C15H22BrNO4/c1-3-5-13(15(18)19)21-14-11(6-4-7-12(14)16)10-17-8-9-20-2/h4,6-7,13,17H,3,5,8-10H2,1-2H3,(H,18,19)
InChIKeyHJZTVXQWQHFQIT-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.82
Rot. Bonds10

About 2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid

2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid (PubChem CID 83034882) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid
PubChem CID83034882
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1c(Br)cccc1CNCCOC)C(=O)O
InChIInChI=1S/C15H22BrNO4/c1-3-5-13(15(18)19)21-14-11(6-4-7-12(14)16)10-17-8-9-20-2/h4,6-7,13,17H,3,5,8-10H2,1-2H3,(H,18,19)
InChIKeyHJZTVXQWQHFQIT-UHFFFAOYSA-N
XLogP2.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 55147795
N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060490
N-[(3-chloro-2-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107891116
2-[2-ethoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propanoic acid
CID 63055961
N-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961768
methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
CID 61390551
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide
CID 61390210
ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954967
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide
CID 63060124
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid
CID 107742259

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid?
The IUPAC name of 2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid (CID 83034882) is 2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid?
The canonical SMILES for 2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid is CCCC(Oc1c(Br)cccc1CNCCOC)C(=O)O.
What is the InChIKey of 2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid?
The InChIKey is HJZTVXQWQHFQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-3-5-13(15(18)19)21-14-11(6-4-7-12(14)16)10-17-8-9-20-2/h4,6-7,13,17H,3,5,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid?
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid has a molecular weight of 360.25 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 83034882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).