methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate

C15H22BrNO3 — CID 106175586

IUPACmethyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate
SMILESCCC(C)(CCO)NCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H22BrNO3/c1-4-15(2,7-8-18)17-10-12-6-5-11(9-13(12)16)14(19)20-3/h5-6,9,17-18H,4,7-8,10H2,1-3H3
InChIKeyDSDDGMBYOGCGDR-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.88
Rot. Bonds7

About methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate

methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate (PubChem CID 106175586) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate
PubChem CID106175586
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Namemethyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate
SMILESCCC(C)(CCO)NCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H22BrNO3/c1-4-15(2,7-8-18)17-10-12-6-5-11(9-13(12)16)14(19)20-3/h5-6,9,17-18H,4,7-8,10H2,1-3H3
InChIKeyDSDDGMBYOGCGDR-UHFFFAOYSA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
(3S)-3-[(2-bromo-4-methylphenyl)methylamino]-4-methoxy-3-methylbutan-1-ol
CID 97326368
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
3-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentan-1-ol
CID 103768781
methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate (CID 106175586) is methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate is CCC(C)(CCO)NCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate?
The InChIKey is DSDDGMBYOGCGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-4-15(2,7-8-18)17-10-12-6-5-11(9-13(12)16)14(19)20-3/h5-6,9,17-18H,4,7-8,10H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate?
methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate has a molecular weight of 344.25 g/mol, XLogP of 2.88, 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-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 106175586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).