3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid

C11H17NO3S — CID 11976877

IUPAC3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
SMILESCc1ccc(CNCCCS(=O)(=O)O)cc1
InChIInChI=1S/C11H17NO3S/c1-10-3-5-11(6-4-10)9-12-7-2-8-16(13,14)15/h3-6,12H,2,7-9H2,1H3,(H,13,14,15)
InChIKeyOGJHDNWNPJKABN-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.36
Rot. Bonds6

About 3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid

3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid (PubChem CID 11976877) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
PubChem CID11976877
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
SMILESCc1ccc(CNCCCS(=O)(=O)O)cc1
InChIInChI=1S/C11H17NO3S/c1-10-3-5-11(6-4-10)9-12-7-2-8-16(13,14)15/h3-6,12H,2,7-9H2,1H3,(H,13,14,15)
InChIKeyOGJHDNWNPJKABN-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.36
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-fluorophenyl)methylamino]propane-1-sulfonic acid
CID 11673206
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
CID 58691913
N-ethyl-N-[3-[(4-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903483
6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine
CID 107844979
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
N,N-dimethyl-2-[(4-methylphenyl)methylamino]ethanesulfonamide
CID 106335849
3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid
CID 58052916
2-[(4-aminophenyl)methylamino]ethanesulfonic acid
CID 21407783
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid (CID 11976877) is 3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid is Cc1ccc(CNCCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid?
The InChIKey is OGJHDNWNPJKABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-10-3-5-11(6-4-10)9-12-7-2-8-16(13,14)15/h3-6,12H,2,7-9H2,1H3,(H,13,14,15).
What are the key properties of 3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid?
3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid has a molecular weight of 243.33 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 11976877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).