3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid

C15H25NO3S — CID 58052916

IUPAC3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid
SMILESCc1ccc(CCC(C)(C)NCCCS(=O)(=O)O)cc1
InChIInChI=1S/C15H25NO3S/c1-13-5-7-14(8-6-13)9-10-15(2,3)16-11-4-12-20(17,18)19/h5-8,16H,4,9-12H2,1-3H3,(H,17,18,19)
InChIKeyCWCTXPKQOXDQBO-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.57
Rot. Bonds8

About 3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid

3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 58052916) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid
PubChem CID58052916
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid
SMILESCc1ccc(CCC(C)(C)NCCCS(=O)(=O)O)cc1
InChIInChI=1S/C15H25NO3S/c1-13-5-7-14(8-6-13)9-10-15(2,3)16-11-4-12-20(17,18)19/h5-8,16H,4,9-12H2,1-3H3,(H,17,18,19)
InChIKeyCWCTXPKQOXDQBO-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.57
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-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
CID 11976877
3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 59771461
3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid
CID 11976636
3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid
CID 18699565
3-methyl-3-N-[2-(4-methylphenyl)ethyl]butane-1,3-diamine
CID 115134895
3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 11976815
3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
CID 59771737
N-(2-methyl-4-phenylbutan-2-yl)hexan-1-amine
CID 113472369
N-butyl-2-methyl-4-(4-phenylphenyl)butan-2-amine
CID 138685115
2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanesulfonamide
CID 115690814
methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
CID 91314027
3-[[2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-yl]amino]propane-1-sulfonic acid
CID 59771647

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid (CID 58052916) is 3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid is Cc1ccc(CCC(C)(C)NCCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is CWCTXPKQOXDQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-13-5-7-14(8-6-13)9-10-15(2,3)16-11-4-12-20(17,18)19/h5-8,16H,4,9-12H2,1-3H3,(H,17,18,19).
What are the key properties of 3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid?
3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 299.44 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 58052916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).