methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate

C18H20Br2N2O4 — CID 158714477

IUPACmethyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate
SMILESCOC(=O)c1ccc(N(C)C)c(Br)c1.COC(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C10H12BrNO2.C8H8BrNO2/c1-12(2)9-5-4-7(6-8(9)11)10(13)14-3;1-12-8(11)5-2-3-7(10)6(9)4-5/h4-6H,1-3H3;2-4H,10H2,1H3
InChIKeyIJDHXXJMQLTFMM-UHFFFAOYSA-N
MW488.18 g/mol
LogP4.12
Rot. Bonds3

About methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate

methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate (PubChem CID 158714477) has the molecular formula C18H20Br2N2O4 and a molecular weight of 488.18 g/mol. Its IUPAC name is methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate
PubChem CID158714477
Molecular FormulaC18H20Br2N2O4
Molecular Weight488.18 g/mol
Exact Mass485.98
IUPAC Namemethyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate
SMILESCOC(=O)c1ccc(N(C)C)c(Br)c1.COC(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C10H12BrNO2.C8H8BrNO2/c1-12(2)9-5-4-7(6-8(9)11)10(13)14-3;1-12-8(11)5-2-3-7(10)6(9)4-5/h4-6H,1-3H3;2-4H,10H2,1H3
InChIKeyIJDHXXJMQLTFMM-UHFFFAOYSA-N
XLogP4.12
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.18
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
1-[3-bromo-4-(dimethylamino)phenyl]ethanone
CID 62908287
methyl 4-(dimethylamino)-3-iodobenzoate
CID 44828979
3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate
CID 103403309
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663478
methyl 4-amino-3-methoxybenzoate
CID 602411
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate
CID 117464980
methyl 4-amino-3-(2-bromoanilino)benzoate
CID 82785601
methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 55009573

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate?
The IUPAC name of methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate (CID 158714477) is methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate.
What is the SMILES notation for methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate?
The canonical SMILES for methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate is COC(=O)c1ccc(N(C)C)c(Br)c1.COC(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate?
The InChIKey is IJDHXXJMQLTFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2.C8H8BrNO2/c1-12(2)9-5-4-7(6-8(9)11)10(13)14-3;1-12-8(11)5-2-3-7(10)6(9)4-5/h4-6H,1-3H3;2-4H,10H2,1H3.
What are the key properties of methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate?
methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate has a molecular weight of 488.18 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate is sourced from PubChem (CID 158714477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).