2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid

C15H22BrNO4 — CID 66537455

IUPAC2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCCOc1c(OC)ccc(Br)c1CNC(C(=O)O)C(C)C
InChIInChI=1S/C15H22BrNO4/c1-5-21-14-10(11(16)6-7-12(14)20-4)8-17-13(9(2)3)15(18)19/h6-7,9,13,17H,5,8H2,1-4H3,(H,18,19)
InChIKeyFQOCGEPLZQQLHO-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.06
Rot. Bonds8

About 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid

2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 66537455) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid
PubChem CID66537455
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCCOc1c(OC)ccc(Br)c1CNC(C(=O)O)C(C)C
InChIInChI=1S/C15H22BrNO4/c1-5-21-14-10(11(16)6-7-12(14)20-4)8-17-13(9(2)3)15(18)19/h6-7,9,13,17H,5,8H2,1-4H3,(H,18,19)
InChIKeyFQOCGEPLZQQLHO-UHFFFAOYSA-N
XLogP3.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66537468
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536547
2-[2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]ethylamino]ethanol
CID 66538981
3-methyl-2-[(2,3,4,5,6-pentamethoxyphenyl)methylamino]butanoic acid
CID 88770211
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66536555
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-4-methylaniline
CID 66543424
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536561
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538979
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-phenylethanamine
CID 66535464
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66532345

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid (CID 66537455) is 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid is CCOc1c(OC)ccc(Br)c1CNC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is FQOCGEPLZQQLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-5-21-14-10(11(16)6-7-12(14)20-4)8-17-13(9(2)3)15(18)19/h6-7,9,13,17H,5,8H2,1-4H3,(H,18,19).
What are the key properties of 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid?
2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 360.25 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66537455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).