3-(methylamino)propyl methanesulfonate

C5H13NO3S — CID 59613311

IUPAC3-(methylamino)propyl methanesulfonate
SMILESCNCCCOS(C)(=O)=O
InChIInChI=1S/C5H13NO3S/c1-6-4-3-5-9-10(2,7)8/h6H,3-5H2,1-2H3
InChIKeyKQDMVHHMDPFJJG-UHFFFAOYSA-N
MW167.23 g/mol
LogP-0.43
Rot. Bonds5

About 3-(methylamino)propyl methanesulfonate

3-(methylamino)propyl methanesulfonate (PubChem CID 59613311) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-(methylamino)propyl methanesulfonate.

Molecular Properties

Compound Name3-(methylamino)propyl methanesulfonate
PubChem CID59613311
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name3-(methylamino)propyl methanesulfonate
SMILESCNCCCOS(C)(=O)=O
InChIInChI=1S/C5H13NO3S/c1-6-4-3-5-9-10(2,7)8/h6H,3-5H2,1-2H3
InChIKeyKQDMVHHMDPFJJG-UHFFFAOYSA-N
XLogP-0.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Improsulfan Hydrochloride
CID 5284401
Improsulfan
CID 18949
Unii-ghx2mnt176
CID 18948
3-Aminopropyl methanesulfonate
CID 82345178
Bis(3-methylsulfonyloxypropyl)azanium
CID 24848203
1-(Methylamino)propyl methanesulfonate
CID 20315649
2-(Methylamino)propyl methanesulfonate
CID 20776145
1-(Ethylamino)ethyl methanesulfonate
CID 53631429
3-(Methylamino)propyl sulfite
CID 57067037
Azetidin-2-yl methanesulfonate
CID 57226338
2-(Methylamino)ethyl methanesulfonate
CID 59562172
(Azetidin-3-yl)methyl methanesulfonate
CID 87158635

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propyl methanesulfonate?
The IUPAC name of 3-(methylamino)propyl methanesulfonate (CID 59613311) is 3-(methylamino)propyl methanesulfonate.
What is the SMILES notation for 3-(methylamino)propyl methanesulfonate?
The canonical SMILES for 3-(methylamino)propyl methanesulfonate is CNCCCOS(C)(=O)=O.
What is the InChIKey of 3-(methylamino)propyl methanesulfonate?
The InChIKey is KQDMVHHMDPFJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-6-4-3-5-9-10(2,7)8/h6H,3-5H2,1-2H3.
What are the key properties of 3-(methylamino)propyl methanesulfonate?
3-(methylamino)propyl methanesulfonate has a molecular weight of 167.23 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propyl methanesulfonate is sourced from PubChem (CID 59613311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).