7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine

C14H29NO2S — CID 79607136

IUPAC7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine
SMILESCCS(=O)(=O)CCCC(C)=CCCNCC(C)C
InChIInChI=1S/C14H29NO2S/c1-5-18(16,17)11-7-9-14(4)8-6-10-15-12-13(2)3/h8,13,15H,5-7,9-12H2,1-4H3
InChIKeyWRLWORTZCZMNLY-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.78
Rot. Bonds10

About 7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine

7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine (PubChem CID 79607136) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine.

Molecular Properties

Compound Name7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine
PubChem CID79607136
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine
SMILESCCS(=O)(=O)CCCC(C)=CCCNCC(C)C
InChIInChI=1S/C14H29NO2S/c1-5-18(16,17)11-7-9-14(4)8-6-10-15-12-13(2)3/h8,13,15H,5-7,9-12H2,1-4H3
InChIKeyWRLWORTZCZMNLY-UHFFFAOYSA-N
XLogP2.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.78
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-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine?
The IUPAC name of 7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine (CID 79607136) is 7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine.
What is the SMILES notation for 7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine?
The canonical SMILES for 7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine is CCS(=O)(=O)CCCC(C)=CCCNCC(C)C.
What is the InChIKey of 7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine?
The InChIKey is WRLWORTZCZMNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-5-18(16,17)11-7-9-14(4)8-6-10-15-12-13(2)3/h8,13,15H,5-7,9-12H2,1-4H3.
What are the key properties of 7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine?
7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine has a molecular weight of 275.46 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-4-methyl-N-(2-methylpropyl)hept-3-en-1-amine is sourced from PubChem (CID 79607136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).