2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine

C10H21NO2S — CID 79552268

IUPAC2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine
SMILESC=C(CC)CNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H21NO2S/c1-6-9(2)7-11-8-10(3,4)14(5,12)13/h11H,2,6-8H2,1,3-5H3
InChIKeyNHNOCMPLZQBRCC-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.37
Rot. Bonds6

About 2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine

2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine (PubChem CID 79552268) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine
PubChem CID79552268
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine
SMILESC=C(CC)CNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H21NO2S/c1-6-9(2)7-11-8-10(3,4)14(5,12)13/h11H,2,6-8H2,1,3-5H3
InChIKeyNHNOCMPLZQBRCC-UHFFFAOYSA-N
XLogP1.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine?
The IUPAC name of 2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine (CID 79552268) is 2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine.
What is the SMILES notation for 2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine?
The canonical SMILES for 2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine is C=C(CC)CNCC(C)(C)S(C)(=O)=O.
What is the InChIKey of 2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine?
The InChIKey is NHNOCMPLZQBRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-6-9(2)7-11-8-10(3,4)14(5,12)13/h11H,2,6-8H2,1,3-5H3.
What are the key properties of 2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine?
2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine has a molecular weight of 219.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-(2-methyl-2-methylsulfonylpropyl)butan-1-amine is sourced from PubChem (CID 79552268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).