3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid

C19H22BrNO4 — CID 66543787

IUPAC3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2cccc(C(=O)O)c2C)c1OC(C)C
InChIInChI=1S/C19H22BrNO4/c1-11(2)25-18-14(15(20)8-9-17(18)24-4)10-21-16-7-5-6-13(12(16)3)19(22)23/h5-9,11,21H,10H2,1-4H3,(H,22,23)
InChIKeyXEAFEADZRQVBJM-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.86
Rot. Bonds7

About 3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid

3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid (PubChem CID 66543787) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is 3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid
PubChem CID66543787
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2cccc(C(=O)O)c2C)c1OC(C)C
InChIInChI=1S/C19H22BrNO4/c1-11(2)25-18-14(15(20)8-9-17(18)24-4)10-21-16-7-5-6-13(12(16)3)19(22)23/h5-9,11,21H,10H2,1-4H3,(H,22,23)
InChIKeyXEAFEADZRQVBJM-UHFFFAOYSA-N
XLogP4.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 66543878
4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid
CID 66543812
3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059594
1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one
CID 117484933
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66537469
3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059391
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66537318
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 66543735
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 66543152
3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid
CID 14276515

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid (CID 66543787) is 3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid is COc1ccc(Br)c(CNc2cccc(C(=O)O)c2C)c1OC(C)C.
What is the InChIKey of 3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid?
The InChIKey is XEAFEADZRQVBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-11(2)25-18-14(15(20)8-9-17(18)24-4)10-21-16-7-5-6-13(12(16)3)19(22)23/h5-9,11,21H,10H2,1-4H3,(H,22,23).
What are the key properties of 3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid?
3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid has a molecular weight of 408.29 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 66543787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).