2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine

C12H25NO2S — CID 104987269

IUPAC2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine
SMILESC=CCCC(NCCC)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H25NO2S/c1-6-8-9-11(13-10-7-2)12(3,4)16(5,14)15/h6,11,13H,1,7-10H2,2-5H3
InChIKeyIWPIGEVRVTVIGG-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.14
Rot. Bonds8

About 2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine

2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine (PubChem CID 104987269) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine
PubChem CID104987269
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine
SMILESC=CCCC(NCCC)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H25NO2S/c1-6-8-9-11(13-10-7-2)12(3,4)16(5,14)15/h6,11,13H,1,7-10H2,2-5H3
InChIKeyIWPIGEVRVTVIGG-UHFFFAOYSA-N
XLogP2.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine?
The IUPAC name of 2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine (CID 104987269) is 2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine.
What is the SMILES notation for 2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine?
The canonical SMILES for 2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine is C=CCCC(NCCC)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine?
The InChIKey is IWPIGEVRVTVIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-6-8-9-11(13-10-7-2)12(3,4)16(5,14)15/h6,11,13H,1,7-10H2,2-5H3.
What are the key properties of 2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine?
2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine has a molecular weight of 247.40 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyl-N-propylhept-6-en-3-amine is sourced from PubChem (CID 104987269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).