methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate

C16H24BrNO3 — CID 102766740

IUPACmethyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(C)(O)CC(C)C)c(Br)c1
InChIInChI=1S/C16H24BrNO3/c1-11(2)8-16(3,20)10-18-9-13-6-5-12(7-14(13)17)15(19)21-4/h5-7,11,18,20H,8-10H2,1-4H3
InChIKeyYXUYLEVYXLDFGS-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.12
Rot. Bonds7

About methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate

methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate (PubChem CID 102766740) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate
PubChem CID102766740
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Namemethyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(C)(O)CC(C)C)c(Br)c1
InChIInChI=1S/C16H24BrNO3/c1-11(2)8-16(3,20)10-18-9-13-6-5-12(7-14(13)17)15(19)21-4/h5-7,11,18,20H,8-10H2,1-4H3
InChIKeyYXUYLEVYXLDFGS-UHFFFAOYSA-N
XLogP3.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate
CID 102766831
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid
CID 107453057
3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid
CID 106248362
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
CID 102766729

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate (CID 102766740) is methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate is COC(=O)c1ccc(CNCC(C)(O)CC(C)C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate?
The InChIKey is YXUYLEVYXLDFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-11(2)8-16(3,20)10-18-9-13-6-5-12(7-14(13)17)15(19)21-4/h5-7,11,18,20H,8-10H2,1-4H3.
What are the key properties of methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate?
methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate has a molecular weight of 358.28 g/mol, XLogP of 3.12, 7 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-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate is sourced from PubChem (CID 102766740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).