2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid

C20H29NO3S — CID 58052739

IUPAC2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid
SMILESNCC(CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)CS(=O)(=O)O
InChIInChI=1S/C20H29NO3S/c21-12-17(13-25(22,23)24)9-19-7-15-6-16(8-19)11-20(10-15,14-19)18-4-2-1-3-5-18/h1-5,15-17H,6-14,21H2,(H,22,23,24)
InChIKeyGMJMIZUFOVZFBR-UHFFFAOYSA-N
MW363.52 g/mol
LogP3.38
Rot. Bonds6

About 2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid

2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid (PubChem CID 58052739) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid
PubChem CID58052739
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid
SMILESNCC(CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)CS(=O)(=O)O
InChIInChI=1S/C20H29NO3S/c21-12-17(13-25(22,23)24)9-19-7-15-6-16(8-19)11-20(10-15,14-19)18-4-2-1-3-5-18/h1-5,15-17H,6-14,21H2,(H,22,23,24)
InChIKeyGMJMIZUFOVZFBR-UHFFFAOYSA-N
XLogP3.38
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5276626
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CID 5732736
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CID 122499083
CID 122499083
CID 843314
CID 843314
CID 2835980
CID 2835980
CID 134944905
CID 134944905
CID 168307403
CID 168307403
CID 5276627
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CID 55529864
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CID 56513646
CID 56513646

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid?
The IUPAC name of 2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid (CID 58052739) is 2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid?
The canonical SMILES for 2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid is NCC(CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)CS(=O)(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid?
The InChIKey is GMJMIZUFOVZFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c21-12-17(13-25(22,23)24)9-19-7-15-6-16(8-19)11-20(10-15,14-19)18-4-2-1-3-5-18/h1-5,15-17H,6-14,21H2,(H,22,23,24).
What are the key properties of 2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid?
2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid has a molecular weight of 363.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid is sourced from PubChem (CID 58052739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).