N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine

C21H35NO2S — CID 141187622

IUPACN-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine
SMILESCCCCCCOCCN(C)Cc1cccc(S(=O)C2CCCC2)c1
InChIInChI=1S/C21H35NO2S/c1-3-4-5-8-15-24-16-14-22(2)18-19-10-9-13-21(17-19)25(23)20-11-6-7-12-20/h9-10,13,17,20H,3-8,11-12,14-16,18H2,1-2H3
InChIKeyAVAICGPUFWBCNH-UHFFFAOYSA-N
MW365.58 g/mol
LogP4.77
Rot. Bonds12

About N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine

N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine (PubChem CID 141187622) has the molecular formula C21H35NO2S and a molecular weight of 365.58 g/mol. Its IUPAC name is N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine.

Molecular Properties

Compound NameN-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine
PubChem CID141187622
Molecular FormulaC21H35NO2S
Molecular Weight365.58 g/mol
Exact Mass365.24
IUPAC NameN-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine
SMILESCCCCCCOCCN(C)Cc1cccc(S(=O)C2CCCC2)c1
InChIInChI=1S/C21H35NO2S/c1-3-4-5-8-15-24-16-14-22(2)18-19-10-9-13-21(17-19)25(23)20-11-6-7-12-20/h9-10,13,17,20H,3-8,11-12,14-16,18H2,1-2H3
InChIKeyAVAICGPUFWBCNH-UHFFFAOYSA-N
XLogP4.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine?
The IUPAC name of N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine (CID 141187622) is N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine.
What is the SMILES notation for N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine?
The canonical SMILES for N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine is CCCCCCOCCN(C)Cc1cccc(S(=O)C2CCCC2)c1.
What is the InChIKey of N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine?
The InChIKey is AVAICGPUFWBCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2S/c1-3-4-5-8-15-24-16-14-22(2)18-19-10-9-13-21(17-19)25(23)20-11-6-7-12-20/h9-10,13,17,20H,3-8,11-12,14-16,18H2,1-2H3.
What are the key properties of N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine?
N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine has a molecular weight of 365.58 g/mol, XLogP of 4.77, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopentylsulfinylphenyl)methyl]-2-hexoxy-N-methylethanamine is sourced from PubChem (CID 141187622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).