2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid

C15H22BrNO4 — CID 122040192

IUPAC2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(Br)c(OC)c(OCC)c1
InChIInChI=1S/C15H22BrNO4/c1-4-6-17(10-14(18)19)9-11-7-12(16)15(20-3)13(8-11)21-5-2/h7-8H,4-6,9-10H2,1-3H3,(H,18,19)
InChIKeyTWTKDHCHPLZTTD-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.15
Rot. Bonds9

About 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid

2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid (PubChem CID 122040192) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid
PubChem CID122040192
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(Br)c(OC)c(OCC)c1
InChIInChI=1S/C15H22BrNO4/c1-4-6-17(10-14(18)19)9-11-7-12(16)15(20-3)13(8-11)21-5-2/h7-8H,4-6,9-10H2,1-3H3,(H,18,19)
InChIKeyTWTKDHCHPLZTTD-UHFFFAOYSA-N
XLogP3.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid
CID 105403617
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137
2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043970
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
2-bromo-4-[(dibutylamino)methyl]-6-ethoxyphenol
CID 82958008
(2S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124001
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
2-[(6-methoxynaphthalen-2-yl)methyl-propylamino]acetic acid
CID 65064840
2-bromo-4-[[2-(dimethylamino)ethyl-propylamino]methyl]-6-methoxyphenol
CID 82978596
3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
CID 20984999
1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128629

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid (CID 122040192) is 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1cc(Br)c(OC)c(OCC)c1.
What is the InChIKey of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid?
The InChIKey is TWTKDHCHPLZTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-4-6-17(10-14(18)19)9-11-7-12(16)15(20-3)13(8-11)21-5-2/h7-8H,4-6,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid?
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid has a molecular weight of 360.25 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid is sourced from PubChem (CID 122040192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).