(2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid

C17H23NO4S — CID 46833729

IUPAC(2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cccc(C[C@H](O)CNc2ccccc2)c1
InChIInChI=1S/C16H19NO.CH4O3S/c1-13-6-5-7-14(10-13)11-16(18)12-17-15-8-3-2-4-9-15;1-5(2,3)4/h2-10,16-18H,11-12H2,1H3;1H3,(H,2,3,4)/t16-;/m0./s1
InChIKeyRIHSTTXQBLDGSJ-NTISSMGPSA-N
MW337.44 g/mol
LogP2.51
Rot. Bonds5

About (2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid

(2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid (PubChem CID 46833729) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid.

Molecular Properties

Compound Name(2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid
PubChem CID46833729
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cccc(C[C@H](O)CNc2ccccc2)c1
InChIInChI=1S/C16H19NO.CH4O3S/c1-13-6-5-7-14(10-13)11-16(18)12-17-15-8-3-2-4-9-15;1-5(2,3)4/h2-10,16-18H,11-12H2,1H3;1H3,(H,2,3,4)/t16-;/m0./s1
InChIKeyRIHSTTXQBLDGSJ-NTISSMGPSA-N
XLogP2.51
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylanilino)propane-1,2-diol
CID 3016394
1-(3-nitroanilino)-3-phenylpropan-2-ol
CID 166083166
4-(3-methylphenyl)-1-phenylbutan-2-ol
CID 63016612
1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-3-phenylpropan-2-ol
CID 133378988
3-anilino-2-methylpropane-1-sulfonic acid
CID 23361599
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
(2R)-1-(3-methylanilino)propan-2-ol
CID 39236024
(2S)-1-(3-methylanilino)propan-2-ol
CID 39236026
2-(3-methylphenyl)ethanesulfonic acid
CID 87590537
ethene;N-[(3-methylphenyl)methyl]aniline;molecular hydrogen
CID 168878317
N-[3-(3-methylphenyl)propyl]aniline
CID 62365007
2-(3-methylphenyl)-N-phenylacetamide
CID 6470005

Frequently Asked Questions

What is the IUPAC name of (2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid?
The IUPAC name of (2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid (CID 46833729) is (2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid.
What is the SMILES notation for (2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid?
The canonical SMILES for (2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid is CS(=O)(=O)O.Cc1cccc(C[C@H](O)CNc2ccccc2)c1.
What is the InChIKey of (2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid?
The InChIKey is RIHSTTXQBLDGSJ-NTISSMGPSA-N. The full InChI is InChI=1S/C16H19NO.CH4O3S/c1-13-6-5-7-14(10-13)11-16(18)12-17-15-8-3-2-4-9-15;1-5(2,3)4/h2-10,16-18H,11-12H2,1H3;1H3,(H,2,3,4)/t16-;/m0./s1.
What are the key properties of (2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid?
(2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid has a molecular weight of 337.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid is sourced from PubChem (CID 46833729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).