2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid

C15H22BrNO4 — CID 66533872

IUPAC2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)c(Br)cc1OC(C)C
InChIInChI=1S/C15H22BrNO4/c1-5-20-13-6-11(8-17-10(4)15(18)19)12(16)7-14(13)21-9(2)3/h6-7,9-10,17H,5,8H2,1-4H3,(H,18,19)
InChIKeyQTGFCJMJHAIXOZ-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.20
Rot. Bonds8

About 2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid

2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid (PubChem CID 66533872) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
PubChem CID66533872
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)c(Br)cc1OC(C)C
InChIInChI=1S/C15H22BrNO4/c1-5-20-13-6-11(8-17-10(4)15(18)19)12(16)7-14(13)21-9(2)3/h6-7,9-10,17H,5,8H2,1-4H3,(H,18,19)
InChIKeyQTGFCJMJHAIXOZ-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66525625
1-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-methylmethanamine
CID 66533821
(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
CID 94212923
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66533562
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 66533835
N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66544844
2-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
CID 66538402
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66533939
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 66544689
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 66544608

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid?
The IUPAC name of 2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid (CID 66533872) is 2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid is CCOc1cc(CNC(C)C(=O)O)c(Br)cc1OC(C)C.
What is the InChIKey of 2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid?
The InChIKey is QTGFCJMJHAIXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-5-20-13-6-11(8-17-10(4)15(18)19)12(16)7-14(13)21-9(2)3/h6-7,9-10,17H,5,8H2,1-4H3,(H,18,19).
What are the key properties of 2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid?
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid has a molecular weight of 360.25 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 66533872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).