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

C16H16BrNO3 — CID 122437638

IUPAC3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN[C@H](CO)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrNO3/c17-14-8-12(16(20)21)6-7-13(14)9-18-15(10-19)11-4-2-1-3-5-11/h1-8,15,18-19H,9-10H2,(H,20,21)/t15-/m1/s1
InChIKeyKNKZPDPMOQQSPR-OAHLLOKOSA-N
MW350.21 g/mol
LogP2.97
Rot. Bonds6

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

3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid (PubChem CID 122437638) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
PubChem CID122437638
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN[C@H](CO)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrNO3/c17-14-8-12(16(20)21)6-7-13(14)9-18-15(10-19)11-4-2-1-3-5-11/h1-8,15,18-19H,9-10H2,(H,20,21)/t15-/m1/s1
InChIKeyKNKZPDPMOQQSPR-OAHLLOKOSA-N
XLogP2.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]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-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122437680
3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
CID 122437712
2-[(2-bromophenyl)methylamino]-2-phenylethanol
CID 6613037
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
(2R)-2-[(4-bromo-2-chlorophenyl)methylamino]-2-phenylethanol
CID 103766322
(2R)-2-[(2-bromo-5-chlorophenyl)methylamino]-2-phenylethanol
CID 103766335
3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
CID 103245793
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate
CID 122439490
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid
CID 103258370

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid (CID 122437638) is 3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN[C@H](CO)c2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid?
The InChIKey is KNKZPDPMOQQSPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-14-8-12(16(20)21)6-7-13(14)9-18-15(10-19)11-4-2-1-3-5-11/h1-8,15,18-19H,9-10H2,(H,20,21)/t15-/m1/s1.
What are the key properties of 3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid?
3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid has a molecular weight of 350.21 g/mol, XLogP of 2.97, 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-phenylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122437638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).