[4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine

C13H27NO3S — CID 64696411

IUPAC[4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine
SMILESCCC1CCC(CN)C(S(=O)(=O)CCCOC)C1
InChIInChI=1S/C13H27NO3S/c1-3-11-5-6-12(10-14)13(9-11)18(15,16)8-4-7-17-2/h11-13H,3-10,14H2,1-2H3
InChIKeyCCHBYTGBVNZMPS-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.59
Rot. Bonds7

About [4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine

[4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine (PubChem CID 64696411) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is [4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine
PubChem CID64696411
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name[4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine
SMILESCCC1CCC(CN)C(S(=O)(=O)CCCOC)C1
InChIInChI=1S/C13H27NO3S/c1-3-11-5-6-12(10-14)13(9-11)18(15,16)8-4-7-17-2/h11-13H,3-10,14H2,1-2H3
InChIKeyCCHBYTGBVNZMPS-UHFFFAOYSA-N
XLogP1.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine?
The IUPAC name of [4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine (CID 64696411) is [4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine?
The canonical SMILES for [4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine is CCC1CCC(CN)C(S(=O)(=O)CCCOC)C1.
What is the InChIKey of [4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine?
The InChIKey is CCHBYTGBVNZMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-3-11-5-6-12(10-14)13(9-11)18(15,16)8-4-7-17-2/h11-13H,3-10,14H2,1-2H3.
What are the key properties of [4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine?
[4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine has a molecular weight of 277.43 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine is sourced from PubChem (CID 64696411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).