3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid

C19H23NO3 — CID 164666862

IUPAC3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)CCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H23NO3/c1-14(18(21)16-8-4-3-5-9-16)20(2)12-11-15-7-6-10-17(13-15)19(22)23/h3-10,13-14,18,21H,11-12H2,1-2H3,(H,22,23)/t14-,18-/m1/s1
InChIKeyTYPOAQNUYGXLIO-RDTXWAMCSA-N
MW313.40 g/mol
LogP2.98
Rot. Bonds7

About 3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid

3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid (PubChem CID 164666862) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid
PubChem CID164666862
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)CCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H23NO3/c1-14(18(21)16-8-4-3-5-9-16)20(2)12-11-15-7-6-10-17(13-15)19(22)23/h3-10,13-14,18,21H,11-12H2,1-2H3,(H,22,23)/t14-,18-/m1/s1
InChIKeyTYPOAQNUYGXLIO-RDTXWAMCSA-N
XLogP2.98
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid with MolForge

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Related Compounds

(1S)-2-[2-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl-methylamino]-1-phenylpropan-1-ol
CID 102595877
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
CID 167729941
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid
CID 174465820
3-[methyl(2-phenylethyl)amino]butan-2-ol
CID 65485936
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
CID 10734
(1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol
CID 11256082
2-[methyl(2-phenylethyl)amino]-1-phenylpropan-1-one
CID 65487247
1-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]propan-2-one
CID 85280198
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide;N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide
CID 158962259

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid (CID 164666862) is 3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid is C[C@H]([C@@H](O)c1ccccc1)N(C)CCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid?
The InChIKey is TYPOAQNUYGXLIO-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H23NO3/c1-14(18(21)16-8-4-3-5-9-16)20(2)12-11-15-7-6-10-17(13-15)19(22)23/h3-10,13-14,18,21H,11-12H2,1-2H3,(H,22,23)/t14-,18-/m1/s1.
What are the key properties of 3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid?
3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 164666862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).