3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid

C14H23NO3S — CID 59771461

IUPAC3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid
SMILESCc1cccc(CC(C)(C)NCCCS(=O)(=O)O)c1
InChIInChI=1S/C14H23NO3S/c1-12-6-4-7-13(10-12)11-14(2,3)15-8-5-9-19(16,17)18/h4,6-7,10,15H,5,8-9,11H2,1-3H3,(H,16,17,18)
InChIKeyPSNNNXPXWWMEPQ-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.18
Rot. Bonds7

About 3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid

3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 59771461) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid
PubChem CID59771461
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid
SMILESCc1cccc(CC(C)(C)NCCCS(=O)(=O)O)c1
InChIInChI=1S/C14H23NO3S/c1-12-6-4-7-13(10-12)11-14(2,3)15-8-5-9-19(16,17)18/h4,6-7,10,15H,5,8-9,11H2,1-3H3,(H,16,17,18)
InChIKeyPSNNNXPXWWMEPQ-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
CID 59771737
3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 11976815
3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid
CID 58052916
2-(3-methylphenyl)ethanesulfonic acid
CID 87590537
N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine
CID 19865267
N-(4,4-dimethylpentyl)-1-(3-methylphenyl)methanesulfonamide
CID 110421112
sulfuric acid;1,3-xylene
CID 70361760
3-[[1-(3-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-chlorophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(3-fluorophenyl)-1-hydroxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(3-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-methoxy-1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid)
CID 158907454
2,2-dimethyl-3-(3-methylphenyl)propane-1-sulfonyl fluoride
CID 115045366
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906
2-(3-methylphenyl)-N-(3-sulfamoylpropyl)acetamide
CID 62388737
N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine
CID 106723289

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid (CID 59771461) is 3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid is Cc1cccc(CC(C)(C)NCCCS(=O)(=O)O)c1.
What is the InChIKey of 3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is PSNNNXPXWWMEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-12-6-4-7-13(10-12)11-14(2,3)15-8-5-9-19(16,17)18/h4,6-7,10,15H,5,8-9,11H2,1-3H3,(H,16,17,18).
What are the key properties of 3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 285.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).