1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine

C13H27NO3S — CID 123207035

IUPAC1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine
SMILESCCC(C)C(N)C(C)=CCS(=O)(=O)CCCOC
InChIInChI=1S/C13H27NO3S/c1-5-11(2)13(14)12(3)7-10-18(15,16)9-6-8-17-4/h7,11,13H,5-6,8-10,14H2,1-4H3
InChIKeyKKGBBFRJEDWJKI-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.76
Rot. Bonds9

About 1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine

1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine (PubChem CID 123207035) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine.

Molecular Properties

Compound Name1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine
PubChem CID123207035
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine
SMILESCCC(C)C(N)C(C)=CCS(=O)(=O)CCCOC
InChIInChI=1S/C13H27NO3S/c1-5-11(2)13(14)12(3)7-10-18(15,16)9-6-8-17-4/h7,11,13H,5-6,8-10,14H2,1-4H3
InChIKeyKKGBBFRJEDWJKI-UHFFFAOYSA-N
XLogP1.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.76
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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Related Compounds

1-(1,1-Dioxothiolan-3-yl)-4-methylpent-3-en-2-amine
CID 105163280
1-(1,1-Dioxothiolan-3-yl)-3-methylbut-2-en-1-amine
CID 115336561

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine?
The IUPAC name of 1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine (CID 123207035) is 1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine.
What is the SMILES notation for 1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine?
The canonical SMILES for 1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine is CCC(C)C(N)C(C)=CCS(=O)(=O)CCCOC.
What is the InChIKey of 1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine?
The InChIKey is KKGBBFRJEDWJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-5-11(2)13(14)12(3)7-10-18(15,16)9-6-8-17-4/h7,11,13H,5-6,8-10,14H2,1-4H3.
What are the key properties of 1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine?
1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine has a molecular weight of 277.43 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine is sourced from PubChem (CID 123207035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).