2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine

C13H27NO2S — CID 104986678

IUPAC2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine
SMILESC=CCCCC(NCCC)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H27NO2S/c1-6-8-9-10-12(14-11-7-2)13(3,4)17(5,15)16/h6,12,14H,1,7-11H2,2-5H3
InChIKeyPHUBUMMMFDGZGX-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.53
Rot. Bonds9

About 2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine

2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine (PubChem CID 104986678) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine
PubChem CID104986678
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine
SMILESC=CCCCC(NCCC)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H27NO2S/c1-6-8-9-10-12(14-11-7-2)13(3,4)17(5,15)16/h6,12,14H,1,7-11H2,2-5H3
InChIKeyPHUBUMMMFDGZGX-UHFFFAOYSA-N
XLogP2.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.53
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 2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine?
The IUPAC name of 2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine (CID 104986678) is 2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine.
What is the SMILES notation for 2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine?
The canonical SMILES for 2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine is C=CCCCC(NCCC)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine?
The InChIKey is PHUBUMMMFDGZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-6-8-9-10-12(14-11-7-2)13(3,4)17(5,15)16/h6,12,14H,1,7-11H2,2-5H3.
What are the key properties of 2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine?
2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine has a molecular weight of 261.43 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyl-N-propyloct-7-en-3-amine is sourced from PubChem (CID 104986678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).