2-(methylamino)propyl methanesulfonate

C5H13NO3S — CID 20776145

IUPAC2-(methylamino)propyl methanesulfonate
SMILESCNC(C)COS(C)(=O)=O
InChIInChI=1S/C5H13NO3S/c1-5(6-2)4-9-10(3,7)8/h5-6H,4H2,1-3H3
InChIKeyOIVLWPYGQKIPAR-UHFFFAOYSA-N
MW167.23 g/mol
LogP-0.43
Rot. Bonds4

About 2-(methylamino)propyl methanesulfonate

2-(methylamino)propyl methanesulfonate (PubChem CID 20776145) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-(methylamino)propyl methanesulfonate.

Molecular Properties

Compound Name2-(methylamino)propyl methanesulfonate
PubChem CID20776145
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name2-(methylamino)propyl methanesulfonate
SMILESCNC(C)COS(C)(=O)=O
InChIInChI=1S/C5H13NO3S/c1-5(6-2)4-9-10(3,7)8/h5-6H,4H2,1-3H3
InChIKeyOIVLWPYGQKIPAR-UHFFFAOYSA-N
XLogP-0.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)propyl methanesulfonate?
The IUPAC name of 2-(methylamino)propyl methanesulfonate (CID 20776145) is 2-(methylamino)propyl methanesulfonate.
What is the SMILES notation for 2-(methylamino)propyl methanesulfonate?
The canonical SMILES for 2-(methylamino)propyl methanesulfonate is CNC(C)COS(C)(=O)=O.
What is the InChIKey of 2-(methylamino)propyl methanesulfonate?
The InChIKey is OIVLWPYGQKIPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-5(6-2)4-9-10(3,7)8/h5-6H,4H2,1-3H3.
What are the key properties of 2-(methylamino)propyl methanesulfonate?
2-(methylamino)propyl methanesulfonate has a molecular weight of 167.23 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)propyl methanesulfonate is sourced from PubChem (CID 20776145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).