methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate

C13H18BrNO3 — CID 102766879

IUPACmethyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
SMILESCCC(O)CNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-3-11(16)8-15-7-10-5-4-9(6-12(10)14)13(17)18-2/h4-6,11,15-16H,3,7-8H2,1-2H3
InChIKeyDYACCAFVXMGRSE-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.10
Rot. Bonds6

About methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate

methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate (PubChem CID 102766879) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
PubChem CID102766879
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
SMILESCCC(O)CNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-3-11(16)8-15-7-10-5-4-9(6-12(10)14)13(17)18-2/h4-6,11,15-16H,3,7-8H2,1-2H3
InChIKeyDYACCAFVXMGRSE-UHFFFAOYSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
CID 102766729
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate
CID 102766831
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate (CID 102766879) is methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate is CCC(O)CNCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate?
The InChIKey is DYACCAFVXMGRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-11(16)8-15-7-10-5-4-9(6-12(10)14)13(17)18-2/h4-6,11,15-16H,3,7-8H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate?
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate has a molecular weight of 316.20 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate is sourced from PubChem (CID 102766879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).