N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine

C9H19NO3S — CID 64629913

IUPACN-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine
SMILESC=COCCCNC(C)CS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-4-13-7-5-6-10-9(2)8-14(3,11)12/h4,9-10H,1,5-8H2,2-3H3
InChIKeyDPFFWDXPENNWMT-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.56
Rot. Bonds8

About N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine

N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine (PubChem CID 64629913) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine
PubChem CID64629913
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC NameN-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine
SMILESC=COCCCNC(C)CS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-4-13-7-5-6-10-9(2)8-14(3,11)12/h4,9-10H,1,5-8H2,2-3H3
InChIKeyDPFFWDXPENNWMT-UHFFFAOYSA-N
XLogP0.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine (CID 64629913) is N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine is C=COCCCNC(C)CS(C)(=O)=O.
What is the InChIKey of N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine?
The InChIKey is DPFFWDXPENNWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-4-13-7-5-6-10-9(2)8-14(3,11)12/h4,9-10H,1,5-8H2,2-3H3.
What are the key properties of N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine?
N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine has a molecular weight of 221.32 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 64629913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).