6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine

C21H36N2O2S — CID 67453108

IUPAC6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine
SMILESCN(CCOCCCCCCN)Cc1cccc(S(=O)C2CCCC2)c1
InChIInChI=1S/C21H36N2O2S/c1-23(14-16-25-15-7-3-2-6-13-22)18-19-9-8-12-21(17-19)26(24)20-10-4-5-11-20/h8-9,12,17,20H,2-7,10-11,13-16,18,22H2,1H3
InChIKeyKQEQFKNRDDROKU-UHFFFAOYSA-N
MW380.60 g/mol
LogP3.70
Rot. Bonds13

About 6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine

6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine (PubChem CID 67453108) has the molecular formula C21H36N2O2S and a molecular weight of 380.60 g/mol. Its IUPAC name is 6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine.

Molecular Properties

Compound Name6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine
PubChem CID67453108
Molecular FormulaC21H36N2O2S
Molecular Weight380.60 g/mol
Exact Mass380.25
IUPAC Name6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine
SMILESCN(CCOCCCCCCN)Cc1cccc(S(=O)C2CCCC2)c1
InChIInChI=1S/C21H36N2O2S/c1-23(14-16-25-15-7-3-2-6-13-22)18-19-9-8-12-21(17-19)26(24)20-10-4-5-11-20/h8-9,12,17,20H,2-7,10-11,13-16,18,22H2,1H3
InChIKeyKQEQFKNRDDROKU-UHFFFAOYSA-N
XLogP3.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine?
The IUPAC name of 6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine (CID 67453108) is 6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine.
What is the SMILES notation for 6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine?
The canonical SMILES for 6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine is CN(CCOCCCCCCN)Cc1cccc(S(=O)C2CCCC2)c1.
What is the InChIKey of 6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine?
The InChIKey is KQEQFKNRDDROKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2S/c1-23(14-16-25-15-7-3-2-6-13-22)18-19-9-8-12-21(17-19)26(24)20-10-4-5-11-20/h8-9,12,17,20H,2-7,10-11,13-16,18,22H2,1H3.
What are the key properties of 6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine?
6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine has a molecular weight of 380.60 g/mol, XLogP of 3.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3-cyclopentylsulfinylphenyl)methyl-methylamino]ethoxy]hexan-1-amine is sourced from PubChem (CID 67453108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).