7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine

C13H27NO3S — CID 79607149

IUPAC7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine
SMILESCCS(=O)(=O)CCCC(C)=CCCNCCOC
InChIInChI=1S/C13H27NO3S/c1-4-18(15,16)12-6-8-13(2)7-5-9-14-10-11-17-3/h7,14H,4-6,8-12H2,1-3H3
InChIKeyDEEGBCDFJOYCBA-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.77
Rot. Bonds11

About 7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine

7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine (PubChem CID 79607149) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine.

Molecular Properties

Compound Name7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine
PubChem CID79607149
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine
SMILESCCS(=O)(=O)CCCC(C)=CCCNCCOC
InChIInChI=1S/C13H27NO3S/c1-4-18(15,16)12-6-8-13(2)7-5-9-14-10-11-17-3/h7,14H,4-6,8-12H2,1-3H3
InChIKeyDEEGBCDFJOYCBA-UHFFFAOYSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyethyl)-4-methylhept-3-en-1-amine?
The IUPAC name of 7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine (CID 79607149) is 7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine.
What is the SMILES notation for 7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine?
The canonical SMILES for 7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine is CCS(=O)(=O)CCCC(C)=CCCNCCOC.
What is the InChIKey of 7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine?
The InChIKey is DEEGBCDFJOYCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-4-18(15,16)12-6-8-13(2)7-5-9-14-10-11-17-3/h7,14H,4-6,8-12H2,1-3H3.
What are the key properties of 7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine?
7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine has a molecular weight of 277.43 g/mol, XLogP of 1.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine is sourced from PubChem (CID 79607149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).