N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine

C11H19NO2S — CID 61020768

IUPACN-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCS(=O)(=O)CCCNC1CC2CC=CC21
InChIInChI=1S/C11H19NO2S/c1-15(13,14)7-3-6-12-11-8-9-4-2-5-10(9)11/h2,5,9-12H,3-4,6-8H2,1H3
InChIKeyBJMQGBHHHXZHGO-UHFFFAOYSA-N
MW229.34 g/mol
LogP0.98
Rot. Bonds5

About N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine

N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 61020768) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID61020768
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC NameN-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCS(=O)(=O)CCCNC1CC2CC=CC21
InChIInChI=1S/C11H19NO2S/c1-15(13,14)7-3-6-12-11-8-9-4-2-5-10(9)11/h2,5,9-12H,3-4,6-8H2,1H3
InChIKeyBJMQGBHHHXZHGO-UHFFFAOYSA-N
XLogP0.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
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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Related Compounds

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-ethyl-2-methylsulfonylbutan-1-amine
CID 97240117
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43181943
N-(6-bicyclo[3.2.0]hept-3-enyl)-1,1-dioxothiolan-3-amine
CID 43222613
N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43679687
N-(6-bicyclo[3.2.0]hept-3-enyl)-1-ethylsulfonylpiperidin-4-amine
CID 43771742
N-[2-(6-bicyclo[3.2.0]hept-3-enylamino)ethyl]methanesulfonamide
CID 43771829
2-(6-Bicyclo[3.2.0]hept-3-enylamino)ethanesulfonamide
CID 43777331
N-(6-bicyclo[3.2.0]hept-3-enyl)-1,1-dioxothian-4-amine
CID 43778631
N-(6-bicyclo[3.2.0]hept-3-enyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43780146
N-(6-bicyclo[3.2.0]hept-3-enyl)-1-propylsulfonylpiperidin-4-amine
CID 43791488
N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide
CID 54903059

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 61020768) is N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine is CS(=O)(=O)CCCNC1CC2CC=CC21.
What is the InChIKey of N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is BJMQGBHHHXZHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-15(13,14)7-3-6-12-11-8-9-4-2-5-10(9)11/h2,5,9-12H,3-4,6-8H2,1H3.
What are the key properties of N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 229.34 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 61020768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).