7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine

C13H27NO2S — CID 79599434

IUPAC7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine
SMILESCCS(=O)(=O)CCCC=CCCNCC(C)C
InChIInChI=1S/C13H27NO2S/c1-4-17(15,16)11-9-7-5-6-8-10-14-12-13(2)3/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyBNQYYSFCOVEDQW-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.39
Rot. Bonds10

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

7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine (PubChem CID 79599434) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine.

Molecular Properties

Compound Name7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine
PubChem CID79599434
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine
SMILESCCS(=O)(=O)CCCC=CCCNCC(C)C
InChIInChI=1S/C13H27NO2S/c1-4-17(15,16)11-9-7-5-6-8-10-14-12-13(2)3/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyBNQYYSFCOVEDQW-UHFFFAOYSA-N
XLogP2.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.39
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 7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine?
The IUPAC name of 7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine (CID 79599434) is 7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine.
What is the SMILES notation for 7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine?
The canonical SMILES for 7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine is CCS(=O)(=O)CCCC=CCCNCC(C)C.
What is the InChIKey of 7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine?
The InChIKey is BNQYYSFCOVEDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-4-17(15,16)11-9-7-5-6-8-10-14-12-13(2)3/h5-6,13-14H,4,7-12H2,1-3H3.
What are the key properties of 7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine?
7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine has a molecular weight of 261.43 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-N-(2-methylpropyl)hept-3-en-1-amine is sourced from PubChem (CID 79599434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).