methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate

C14H20BrNO3 — CID 102766892

IUPACmethyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)(C)C(C)O)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-9(17)14(2,3)16-8-11-6-5-10(7-12(11)15)13(18)19-4/h5-7,9,16-17H,8H2,1-4H3
InChIKeyUFIQHNHYUJQJED-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.48
Rot. Bonds5

About methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate

methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate (PubChem CID 102766892) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
PubChem CID102766892
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Namemethyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)(C)C(C)O)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-9(17)14(2,3)16-8-11-6-5-10(7-12(11)15)13(18)19-4/h5-7,9,16-17H,8H2,1-4H3
InChIKeyUFIQHNHYUJQJED-UHFFFAOYSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
3-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-2-ol
CID 115866691
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate
CID 106175586
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate
CID 102766740
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate
CID 102766831

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate (CID 102766892) is methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(C)(C)C(C)O)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate?
The InChIKey is UFIQHNHYUJQJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(17)14(2,3)16-8-11-6-5-10(7-12(11)15)13(18)19-4/h5-7,9,16-17H,8H2,1-4H3.
What are the key properties of methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate?
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate has a molecular weight of 330.22 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 102766892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).