2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid

C18H20BrNO4 — CID 66528338

IUPAC2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
SMILESCOc1cc(CNCC(=O)O)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C18H20BrNO4/c1-12-4-3-5-13(6-12)11-24-18-15(19)7-14(8-16(18)23-2)9-20-10-17(21)22/h3-8,20H,9-11H2,1-2H3,(H,21,22)
InChIKeyXVUFZEYKLBMLRV-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.52
Rot. Bonds8

About 2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid

2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid (PubChem CID 66528338) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
PubChem CID66528338
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
SMILESCOc1cc(CNCC(=O)O)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C18H20BrNO4/c1-12-4-3-5-13(6-12)11-24-18-15(19)7-14(8-16(18)23-2)9-20-10-17(21)22/h3-8,20H,9-11H2,1-2H3,(H,21,22)
InChIKeyXVUFZEYKLBMLRV-UHFFFAOYSA-N
XLogP3.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66527797
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-methylphenyl)methanamine
CID 43423608
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366
2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid
CID 66528222
5-(bromomethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methoxy]benzene
CID 43516816
(2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51991246
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986261
1-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741925
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17054533

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid (CID 66528338) is 2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid is COc1cc(CNCC(=O)O)cc(Br)c1OCc1cccc(C)c1.
What is the InChIKey of 2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid?
The InChIKey is XVUFZEYKLBMLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-12-4-3-5-13(6-12)11-24-18-15(19)7-14(8-16(18)23-2)9-20-10-17(21)22/h3-8,20H,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid?
2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid has a molecular weight of 394.27 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid is sourced from PubChem (CID 66528338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).