ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine

C18H45NO2S — CID 144566602

IUPACethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine
SMILESCC.CC.CC.CC.CC/C=C/CN(C)CCCS(C)(=O)=O
InChIInChI=1S/C10H21NO2S.4C2H6/c1-4-5-6-8-11(2)9-7-10-14(3,12)13;4*1-2/h5-6H,4,7-10H2,1-3H3;4*1-2H3/b6-5+;;;;
InChIKeyLAXLPIANJSGHHV-WPYDVODASA-N
MW339.63 g/mol
LogP5.42
Rot. Bonds7

About ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine

ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine (PubChem CID 144566602) has the molecular formula C18H45NO2S and a molecular weight of 339.63 g/mol. Its IUPAC name is ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine.

Molecular Properties

Compound Nameethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine
PubChem CID144566602
Molecular FormulaC18H45NO2S
Molecular Weight339.63 g/mol
Exact Mass339.32
IUPAC Nameethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine
SMILESCC.CC.CC.CC.CC/C=C/CN(C)CCCS(C)(=O)=O
InChIInChI=1S/C10H21NO2S.4C2H6/c1-4-5-6-8-11(2)9-7-10-14(3,12)13;4*1-2/h5-6H,4,7-10H2,1-3H3;4*1-2H3/b6-5+;;;;
InChIKeyLAXLPIANJSGHHV-WPYDVODASA-N
XLogP5.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.63
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine
CID 144566520
N'-methyl-N'-(3-methylsulfonylpropyl)ethane-1,2-diamine
CID 63190884
1-bromo-N-methyl-N-(3-methylsulfonylpropyl)propan-2-amine
CID 104554983
2-[methyl-[(Z)-pent-2-enyl]amino]ethanol
CID 90058860
(Z)-N-ethyl-N-methylpent-2-en-1-amine
CID 90249214
2-methyl-3-[methyl(3-methylsulfonylpropyl)amino]propanenitrile
CID 63191826
N',2-dimethyl-N'-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190976
N,N-dibutyl-4-methylsulfonylbutan-1-amine
CID 58058792
2-[2-hydroxyethyl(3-methylsulfonylpropyl)amino]ethanol
CID 63196306
N'-hydroxy-2-[methyl(3-methylsulfonylpropyl)amino]ethanimidamide
CID 76988192
N-methyl-N-(3-methylsulfonylpropyl)acetamide
CID 23402949
[4-[[methyl(3-methylsulfonylpropyl)amino]methyl]phenyl]methanol
CID 110009651

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine?
The IUPAC name of ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine (CID 144566602) is ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine.
What is the SMILES notation for ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine?
The canonical SMILES for ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine is CC.CC.CC.CC.CC/C=C/CN(C)CCCS(C)(=O)=O.
What is the InChIKey of ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine?
The InChIKey is LAXLPIANJSGHHV-WPYDVODASA-N. The full InChI is InChI=1S/C10H21NO2S.4C2H6/c1-4-5-6-8-11(2)9-7-10-14(3,12)13;4*1-2/h5-6H,4,7-10H2,1-3H3;4*1-2H3/b6-5+;;;;.
What are the key properties of ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine?
ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine has a molecular weight of 339.63 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methyl-N-(3-methylsulfonylpropyl)pent-2-en-1-amine is sourced from PubChem (CID 144566602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).