N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine

C12H25NO2S — CID 79598793

IUPACN-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine
SMILESCC(C)CNCCC=CCCCS(C)(=O)=O
InChIInChI=1S/C12H25NO2S/c1-12(2)11-13-9-7-5-4-6-8-10-16(3,14)15/h4-5,12-13H,6-11H2,1-3H3
InChIKeyMMBXVGOXUFZQJM-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.00
Rot. Bonds9

About N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine

N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine (PubChem CID 79598793) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine
PubChem CID79598793
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC NameN-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine
SMILESCC(C)CNCCC=CCCCS(C)(=O)=O
InChIInChI=1S/C12H25NO2S/c1-12(2)11-13-9-7-5-4-6-8-10-16(3,14)15/h4-5,12-13H,6-11H2,1-3H3
InChIKeyMMBXVGOXUFZQJM-UHFFFAOYSA-N
XLogP2.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.00
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-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine?
The IUPAC name of N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine (CID 79598793) is N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine?
The canonical SMILES for N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine is CC(C)CNCCC=CCCCS(C)(=O)=O.
What is the InChIKey of N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine?
The InChIKey is MMBXVGOXUFZQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-12(2)11-13-9-7-5-4-6-8-10-16(3,14)15/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine?
N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine has a molecular weight of 247.40 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-7-methylsulfonylhept-3-en-1-amine is sourced from PubChem (CID 79598793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).