methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate

C18H20BrNO3 — CID 166798397

IUPACmethyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(CO)c2ccc(C)cc2)c(Br)c1
InChIInChI=1S/C18H20BrNO3/c1-12-3-5-13(6-4-12)17(11-21)20-10-15-8-7-14(9-16(15)19)18(22)23-2/h3-9,17,20-21H,10-11H2,1-2H3
InChIKeySEDCLRBUBKVDSS-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.37
Rot. Bonds6

About methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate

methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate (PubChem CID 166798397) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate
PubChem CID166798397
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Namemethyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(CO)c2ccc(C)cc2)c(Br)c1
InChIInChI=1S/C18H20BrNO3/c1-12-3-5-13(6-4-12)17(11-21)20-10-15-8-7-14(9-16(15)19)18(22)23-2/h3-9,17,20-21H,10-11H2,1-2H3
InChIKeySEDCLRBUBKVDSS-UHFFFAOYSA-N
XLogP3.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane
CID 159401826
3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122437680
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
CID 122437638
methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate
CID 122439490
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 102766596
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
CID 122437712
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate (CID 166798397) is methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(CO)c2ccc(C)cc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate?
The InChIKey is SEDCLRBUBKVDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-12-3-5-13(6-4-12)17(11-21)20-10-15-8-7-14(9-16(15)19)18(22)23-2/h3-9,17,20-21H,10-11H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate?
methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate has a molecular weight of 378.27 g/mol, XLogP of 3.37, 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-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 166798397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).