3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid

C15H19NO3S — CID 87095275

IUPAC3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCc1cccc2ccccc12
InChIInChI=1S/C15H19NO3S/c17-20(18,19)12-4-10-16-11-9-14-7-3-6-13-5-1-2-8-15(13)14/h1-3,5-8,16H,4,9-12H2,(H,17,18,19)
InChIKeyUAIUOOLMDJLFMG-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.25
Rot. Bonds7

About 3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid

3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid (PubChem CID 87095275) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid
PubChem CID87095275
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCc1cccc2ccccc12
InChIInChI=1S/C15H19NO3S/c17-20(18,19)12-4-10-16-11-9-14-7-3-6-13-5-1-2-8-15(13)14/h1-3,5-8,16H,4,9-12H2,(H,17,18,19)
InChIKeyUAIUOOLMDJLFMG-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.25
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-[2-(2-fluorophenyl)ethylamino]propane-1-sulfonic acid
CID 58691927
(2-naphthalen-1-ylethylamino)methanol
CID 115229403
3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid
CID 175218357
2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid
CID 102280055
1-N-(2-naphthalen-1-ylethyl)pentane-1,4-diamine
CID 115204071
N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine
CID 11255033
1-pentylnaphthalene;sulfuric acid
CID 172842201
2-(3-naphthalen-1-ylpropylamino)acetamide;dihydrochloride
CID 69310962
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
N,N'-bis[2-(naphthalen-1-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11766966
1-octadecylnaphthalene;sulfuric acid
CID 172709808
1-nonylnaphthalene;sulfuric acid
CID 154996092

Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid (CID 87095275) is 3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNCCc1cccc2ccccc12.
What is the InChIKey of 3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid?
The InChIKey is UAIUOOLMDJLFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-20(18,19)12-4-10-16-11-9-14-7-3-6-13-5-1-2-8-15(13)14/h1-3,5-8,16H,4,9-12H2,(H,17,18,19).
What are the key properties of 3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid?
3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid has a molecular weight of 293.39 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-1-ylethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 87095275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).