3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid

C12H19NO3S — CID 87177450

IUPAC3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)CCc1ccccc1
InChIInChI=1S/C12H19NO3S/c1-13(9-5-11-17(14,15)16)10-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,14,15,16)
InChIKeyNJJAXVOYJIYHNC-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.44
Rot. Bonds7

About 3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid

3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid (PubChem CID 87177450) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid
PubChem CID87177450
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)CCc1ccccc1
InChIInChI=1S/C12H19NO3S/c1-13(9-5-11-17(14,15)16)10-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,14,15,16)
InChIKeyNJJAXVOYJIYHNC-UHFFFAOYSA-N
XLogP1.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

10-phenyldecane-1-sulfonic acid
CID 58984189
but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70092954
fluoromethane;methyl(2-phenylethyl)sulfamic acid
CID 154691947
N'-methyl-N'-(2-phenylethyl)-N-propan-2-ylbutane-1,4-diamine
CID 65486365
2-amino-2-methyl-5-[methyl(2-phenylethyl)amino]pentanoic acid
CID 65487093
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215
4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid
CID 8599863
3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
CID 90429262
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
2-methyl-4-[methyl(2-phenylethyl)amino]butan-2-ol
CID 79359532
but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine
CID 70089949
2-amino-2-methyl-5-[methyl(2-phenylethyl)amino]pentanenitrile
CID 65487082

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid (CID 87177450) is 3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid is CN(CCCS(=O)(=O)O)CCc1ccccc1.
What is the InChIKey of 3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid?
The InChIKey is NJJAXVOYJIYHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-13(9-5-11-17(14,15)16)10-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,14,15,16).
What are the key properties of 3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid?
3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid has a molecular weight of 257.35 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 87177450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).