4-(benzylamino)butane-1-sulfonic acid

C11H17NO3S — CID 11368524

IUPAC4-(benzylamino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNCc1ccccc1
InChIInChI=1S/C11H17NO3S/c13-16(14,15)9-5-4-8-12-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,13,14,15)
InChIKeyYQGKUHJZCQOILJ-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.44
Rot. Bonds7

About 4-(benzylamino)butane-1-sulfonic acid

4-(benzylamino)butane-1-sulfonic acid (PubChem CID 11368524) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-(benzylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(benzylamino)butane-1-sulfonic acid
PubChem CID11368524
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name4-(benzylamino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNCc1ccccc1
InChIInChI=1S/C11H17NO3S/c13-16(14,15)9-5-4-8-12-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,13,14,15)
InChIKeyYQGKUHJZCQOILJ-UHFFFAOYSA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.44
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
3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
CID 11673206
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
CID 11976877
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
10-phenyldecane-1-sulfonic acid
CID 58984189
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
N-benzyl-13-[2-[3-(benzylamino)propyl]hydrazinyl]tridecan-1-amine
CID 57123635
4-(benzylamino)butane-1-selenol
CID 175343698
N'-benzyldodecane-1,12-diamine
CID 10589617
N-benzyl-12-chlorododecan-1-amine
CID 175007443

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(benzylamino)butane-1-sulfonic acid (CID 11368524) is 4-(benzylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(benzylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(benzylamino)butane-1-sulfonic acid is O=S(=O)(O)CCCCNCc1ccccc1.
What is the InChIKey of 4-(benzylamino)butane-1-sulfonic acid?
The InChIKey is YQGKUHJZCQOILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c13-16(14,15)9-5-4-8-12-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,13,14,15).
What are the key properties of 4-(benzylamino)butane-1-sulfonic acid?
4-(benzylamino)butane-1-sulfonic acid has a molecular weight of 243.33 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)butane-1-sulfonic acid is sourced from PubChem (CID 11368524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).