3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate

C10H20N2O4S — CID 166903586

IUPAC3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate
SMILESC=CC(=O)NCCN(C)CCCOS(C)(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-4-10(13)11-6-8-12(2)7-5-9-16-17(3,14)15/h4H,1,5-9H2,2-3H3,(H,11,13)
InChIKeyHMLGHHCURKWUCH-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.41
Rot. Bonds9

About 3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate

3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate (PubChem CID 166903586) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate
PubChem CID166903586
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate
SMILESC=CC(=O)NCCN(C)CCCOS(C)(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-4-10(13)11-6-8-12(2)7-5-9-16-17(3,14)15/h4H,1,5-9H2,2-3H3,(H,11,13)
InChIKeyHMLGHHCURKWUCH-UHFFFAOYSA-N
XLogP-0.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-hydroxyethyl(methyl)amino]ethyl]prop-2-enamide
CID 144591746
N-[3-[12-(dimethylamino)dodecyl-methylamino]propyl]prop-2-enamide
CID 118567429
N-[3-[hexyl(methyl)amino]propyl]prop-2-enamide
CID 129275452
N-[2-(dimethylamino)ethyl]prop-2-enamide;molecular hydrogen
CID 176682975
3-(prop-2-enoylamino)propyl butane-1-sulfonate
CID 175208594
N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;propane
CID 144591761
N-(2-aminoethyl)prop-2-enamide;N,N-dimethylmethanamine;hydrochloride
CID 173056449
N-[3-[di(propan-2-yl)amino]propyl]prop-2-enamide
CID 87733946
propyl N-[3-(prop-2-enoylamino)propyl]sulfamate
CID 175159228
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate?
The IUPAC name of 3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate (CID 166903586) is 3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate.
What is the SMILES notation for 3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate?
The canonical SMILES for 3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate is C=CC(=O)NCCN(C)CCCOS(C)(=O)=O.
What is the InChIKey of 3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate?
The InChIKey is HMLGHHCURKWUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-4-10(13)11-6-8-12(2)7-5-9-16-17(3,14)15/h4H,1,5-9H2,2-3H3,(H,11,13).
What are the key properties of 3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate?
3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate has a molecular weight of 264.35 g/mol, XLogP of -0.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(prop-2-enoylamino)ethyl]amino]propyl methanesulfonate is sourced from PubChem (CID 166903586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).