methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate

C14H18BrNO3 — CID 70872676

IUPACmethyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(NC2CCOCC2)c1C
InChIInChI=1S/C14H18BrNO3/c1-9-12(14(17)18-2)7-10(15)8-13(9)16-11-3-5-19-6-4-11/h7-8,11,16H,3-6H2,1-2H3
InChIKeySGCILHRPCZDQGD-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.14
Rot. Bonds3

About methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate

methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate (PubChem CID 70872676) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate
PubChem CID70872676
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(NC2CCOCC2)c1C
InChIInChI=1S/C14H18BrNO3/c1-9-12(14(17)18-2)7-10(15)8-13(9)16-11-3-5-19-6-4-11/h7-8,11,16H,3-6H2,1-2H3
InChIKeySGCILHRPCZDQGD-UHFFFAOYSA-N
XLogP3.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate?
The IUPAC name of methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate (CID 70872676) is methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate.
What is the SMILES notation for methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate?
The canonical SMILES for methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate is COC(=O)c1cc(Br)cc(NC2CCOCC2)c1C.
What is the InChIKey of methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate?
The InChIKey is SGCILHRPCZDQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-12(14(17)18-2)7-10(15)8-13(9)16-11-3-5-19-6-4-11/h7-8,11,16H,3-6H2,1-2H3.
What are the key properties of methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate?
methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate has a molecular weight of 328.21 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate is sourced from PubChem (CID 70872676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).