3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid

C17H18BrNO3 — CID 122437680

IUPAC3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
SMILESCc1ccc([C@@H](CO)NCc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C17H18BrNO3/c1-11-2-4-12(5-3-11)16(10-20)19-9-14-7-6-13(17(21)22)8-15(14)18/h2-8,16,19-20H,9-10H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeySALAOZONGDRJDU-MRXNPFEDSA-N
MW364.24 g/mol
LogP3.28
Rot. Bonds6

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

3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 122437680) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
PubChem CID122437680
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
SMILESCc1ccc([C@@H](CO)NCc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C17H18BrNO3/c1-11-2-4-12(5-3-11)16(10-20)19-9-14-7-6-13(17(21)22)8-15(14)18/h2-8,16,19-20H,9-10H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeySALAOZONGDRJDU-MRXNPFEDSA-N
XLogP3.28
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid 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

3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
CID 122437638
methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate
CID 166798397
methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane
CID 159401826
3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
CID 122437712
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid
CID 103248438
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128
3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid
CID 106019961
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
CID 75525246
2-[(2-bromophenyl)methylamino]-2-phenylethanol
CID 6613037

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid (CID 122437680) is 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid is Cc1ccc([C@@H](CO)NCc2ccc(C(=O)O)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is SALAOZONGDRJDU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-11-2-4-12(5-3-11)16(10-20)19-9-14-7-6-13(17(21)22)8-15(14)18/h2-8,16,19-20H,9-10H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 364.24 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122437680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).