3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid

C16H27NO4S — CID 11976815

IUPAC3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid
SMILESCCCOc1ccc(CC(C)(C)NCCCS(=O)(=O)O)cc1
InChIInChI=1S/C16H27NO4S/c1-4-11-21-15-8-6-14(7-9-15)13-16(2,3)17-10-5-12-22(18,19)20/h6-9,17H,4-5,10-13H2,1-3H3,(H,18,19,20)
InChIKeySGTJNIJPWRSBBA-UHFFFAOYSA-N
MW329.46 g/mol
LogP2.66
Rot. Bonds10

About 3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid

3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 11976815) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is 3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid
PubChem CID11976815
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid
SMILESCCCOc1ccc(CC(C)(C)NCCCS(=O)(=O)O)cc1
InChIInChI=1S/C16H27NO4S/c1-4-11-21-15-8-6-14(7-9-15)13-16(2,3)17-10-5-12-22(18,19)20/h6-9,17H,4-5,10-13H2,1-3H3,(H,18,19,20)
InChIKeySGTJNIJPWRSBBA-UHFFFAOYSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
N,2-dimethyl-1-(4-propoxyphenyl)propan-2-amine
CID 95444836
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 102201991
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid
CID 58052916
(2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 10296289
2-methyl-2-[(4-pentoxyphenyl)methylamino]propan-1-ol
CID 28725557
3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid
CID 18699565
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 161490776
N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide
CID 102675093
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid (CID 11976815) is 3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid is CCCOc1ccc(CC(C)(C)NCCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is SGTJNIJPWRSBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-4-11-21-15-8-6-14(7-9-15)13-16(2,3)17-10-5-12-22(18,19)20/h6-9,17H,4-5,10-13H2,1-3H3,(H,18,19,20).
What are the key properties of 3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 329.46 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 11976815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).