methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate

C17H19NO3 — CID 103922980

IUPACmethyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN[C@H](CO)c1ccccc1
InChIInChI=1S/C17H19NO3/c1-21-17(20)15-10-6-5-9-14(15)11-18-16(12-19)13-7-3-2-4-8-13/h2-10,16,18-19H,11-12H2,1H3/t16-/m1/s1
InChIKeySCNRAQINUMQOCA-MRXNPFEDSA-N
MW285.34 g/mol
LogP2.30
Rot. Bonds6

About methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate

methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate (PubChem CID 103922980) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate
PubChem CID103922980
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN[C@H](CO)c1ccccc1
InChIInChI=1S/C17H19NO3/c1-21-17(20)15-10-6-5-9-14(15)11-18-16(12-19)13-7-3-2-4-8-13/h2-10,16,18-19H,11-12H2,1H3/t16-/m1/s1
InChIKeySCNRAQINUMQOCA-MRXNPFEDSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
methyl 3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]furan-2-carboxylate
CID 103922966
methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 43767169
2-[(2-bromophenyl)methylamino]-2-phenylethanol
CID 6613037
methyl 2-[(2-hydroxy-1-phenylethyl)sulfamoyl]benzoate
CID 3447772
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557
methyl 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 43778098
methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 115905036
methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate
CID 113472107
2-phenyl-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol
CID 3744836
N-(2-hydroxy-1-phenylethyl)-2-(methoxymethyl)benzamide
CID 63182538

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate (CID 103922980) is methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate is COC(=O)c1ccccc1CN[C@H](CO)c1ccccc1.
What is the InChIKey of methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate?
The InChIKey is SCNRAQINUMQOCA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19NO3/c1-21-17(20)15-10-6-5-9-14(15)11-18-16(12-19)13-7-3-2-4-8-13/h2-10,16,18-19H,11-12H2,1H3/t16-/m1/s1.
What are the key properties of methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate?
methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate has a molecular weight of 285.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate is sourced from PubChem (CID 103922980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).