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

C10H14ClNO3S — CID 83329287

IUPAC3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCc1ccc(Cl)cc1
InChIInChI=1S/C10H14ClNO3S/c11-10-4-2-9(3-5-10)8-12-6-1-7-16(13,14)15/h2-5,12H,1,6-8H2,(H,13,14,15)
InChIKeyBHNFYTQUEYJTMV-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.71
Rot. Bonds6

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

3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid (PubChem CID 83329287) has the molecular formula C10H14ClNO3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
PubChem CID83329287
Molecular FormulaC10H14ClNO3S
Molecular Weight263.75 g/mol
Exact Mass263.04
IUPAC Name3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCc1ccc(Cl)cc1
InChIInChI=1S/C10H14ClNO3S/c11-10-4-2-9(3-5-10)8-12-6-1-7-16(13,14)15/h2-5,12H,1,6-8H2,(H,13,14,15)
InChIKeyBHNFYTQUEYJTMV-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.71
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

4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
CID 11673206
3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
CID 11976877
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
CID 58691913
3-[(4-chlorophenyl)methylamino]propan-1-ol;hydrochloride
CID 47000639
4-[(4-chlorophenyl)methylamino]butanamide
CID 60865007
2-[(4-aminophenyl)methylamino]ethanesulfonic acid
CID 21407783
2-[(3-chlorophenyl)methylamino]ethanesulfonic acid
CID 18439273
N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215378
4-[(4-chlorophenyl)methylamino]-N,N-dimethylbutanamide
CID 54941099

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid (CID 83329287) is 3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid is O=S(=O)(O)CCCNCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid?
The InChIKey is BHNFYTQUEYJTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S/c11-10-4-2-9(3-5-10)8-12-6-1-7-16(13,14)15/h2-5,12H,1,6-8H2,(H,13,14,15).
What are the key properties of 3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid?
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid has a molecular weight of 263.75 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 83329287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).