N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine

C9H19NO2S — CID 79552361

IUPACN-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine
SMILESC=CCCNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-5-6-7-10-8-9(2,3)13(4,11)12/h5,10H,1,6-8H2,2-4H3
InChIKeyBQNYRPZAOBNMDH-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.98
Rot. Bonds6

About N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine

N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 79552361) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID79552361
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC NameN-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine
SMILESC=CCCNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-5-6-7-10-8-9(2,3)13(4,11)12/h5,10H,1,6-8H2,2-4H3
InChIKeyBQNYRPZAOBNMDH-UHFFFAOYSA-N
XLogP0.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine (CID 79552361) is N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine is C=CCCNCC(C)(C)S(C)(=O)=O.
What is the InChIKey of N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is BQNYRPZAOBNMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-6-7-10-8-9(2,3)13(4,11)12/h5,10H,1,6-8H2,2-4H3.
What are the key properties of N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine?
N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 205.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 79552361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).