4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid

C19H22BrNO4 — CID 66543812

IUPAC4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OC(C)C
InChIInChI=1S/C19H22BrNO4/c1-11(2)25-18-14(15(20)6-8-17(18)24-4)10-21-16-7-5-13(19(22)23)9-12(16)3/h5-9,11,21H,10H2,1-4H3,(H,22,23)
InChIKeySNGABJUJRNETSF-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.86
Rot. Bonds7

About 4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid

4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid (PubChem CID 66543812) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is 4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid
PubChem CID66543812
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OC(C)C
InChIInChI=1S/C19H22BrNO4/c1-11(2)25-18-14(15(20)6-8-17(18)24-4)10-21-16-7-5-13(19(22)23)9-12(16)3/h5-9,11,21H,10H2,1-4H3,(H,22,23)
InChIKeySNGABJUJRNETSF-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 4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid with MolForge

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Related Compounds

4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073
3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid
CID 66543787
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544243
4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544348
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 66543152
4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
CID 66472608
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736031
1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one
CID 117484933
4-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059393
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
CID 66543115
4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059596

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid (CID 66543812) is 4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid is COc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OC(C)C.
What is the InChIKey of 4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid?
The InChIKey is SNGABJUJRNETSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-11(2)25-18-14(15(20)6-8-17(18)24-4)10-21-16-7-5-13(19(22)23)9-12(16)3/h5-9,11,21H,10H2,1-4H3,(H,22,23).
What are the key properties of 4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid?
4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-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 4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 66543812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).