4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate

C18H23BrN2O4 — CID 165064498

IUPAC4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
SMILESCOC(=O)c1cc(OC)c(N)cc1C.COc1cc(Br)c(C)cc1N
InChIInChI=1S/C10H13NO3.C8H10BrNO/c1-6-4-8(11)9(13-2)5-7(6)10(12)14-3;1-5-3-7(10)8(11-2)4-6(5)9/h4-5H,11H2,1-3H3;3-4H,10H2,1-2H3
InChIKeyRSXWSIKTJCCUPN-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.72
Rot. Bonds3

About 4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate

4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate (PubChem CID 165064498) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is 4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate.

Molecular Properties

Compound Name4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
PubChem CID165064498
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
SMILESCOC(=O)c1cc(OC)c(N)cc1C.COc1cc(Br)c(C)cc1N
InChIInChI=1S/C10H13NO3.C8H10BrNO/c1-6-4-8(11)9(13-2)5-7(6)10(12)14-3;1-5-3-7(10)8(11-2)4-6(5)9/h4-5H,11H2,1-3H3;3-4H,10H2,1-2H3
InChIKeyRSXWSIKTJCCUPN-UHFFFAOYSA-N
XLogP3.72
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
4-bromo-5-methoxy-2-methylbenzamide
CID 168987253
1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone
CID 169256767
methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate
CID 58264306
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 4-amino-3-methoxybenzoate
CID 602411
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 65438555
methyl 4-amino-2-isocyanato-5-methoxybenzoate
CID 163648384
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate?
The IUPAC name of 4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate (CID 165064498) is 4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate.
What is the SMILES notation for 4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate?
The canonical SMILES for 4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate is COC(=O)c1cc(OC)c(N)cc1C.COc1cc(Br)c(C)cc1N.
What is the InChIKey of 4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate?
The InChIKey is RSXWSIKTJCCUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C8H10BrNO/c1-6-4-8(11)9(13-2)5-7(6)10(12)14-3;1-5-3-7(10)8(11-2)4-6(5)9/h4-5H,11H2,1-3H3;3-4H,10H2,1-2H3.
What are the key properties of 4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate?
4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate has a molecular weight of 411.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate is sourced from PubChem (CID 165064498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).