N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine

C23H41NO2S — CID 139267319

IUPACN-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine
SMILESCCCCCN(CCCCC)COC(COc1ccccc1)CSCCC
InChIInChI=1S/C23H41NO2S/c1-4-7-12-16-24(17-13-8-5-2)21-26-23(20-27-18-6-3)19-25-22-14-10-9-11-15-22/h9-11,14-15,23H,4-8,12-13,16-21H2,1-3H3
InChIKeyAUJOFZNMXSDNLI-UHFFFAOYSA-N
MW395.65 g/mol
LogP6.23
Rot. Bonds18

About N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine

N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine (PubChem CID 139267319) has the molecular formula C23H41NO2S and a molecular weight of 395.65 g/mol. Its IUPAC name is N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine.

Molecular Properties

Compound NameN-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine
PubChem CID139267319
Molecular FormulaC23H41NO2S
Molecular Weight395.65 g/mol
Exact Mass395.29
IUPAC NameN-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine
SMILESCCCCCN(CCCCC)COC(COc1ccccc1)CSCCC
InChIInChI=1S/C23H41NO2S/c1-4-7-12-16-24(17-13-8-5-2)21-26-23(20-27-18-6-3)19-25-22-14-10-9-11-15-22/h9-11,14-15,23H,4-8,12-13,16-21H2,1-3H3
InChIKeyAUJOFZNMXSDNLI-UHFFFAOYSA-N
XLogP6.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.65
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-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 N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine?
The IUPAC name of N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine (CID 139267319) is N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine.
What is the SMILES notation for N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine?
The canonical SMILES for N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine is CCCCCN(CCCCC)COC(COc1ccccc1)CSCCC.
What is the InChIKey of N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine?
The InChIKey is AUJOFZNMXSDNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO2S/c1-4-7-12-16-24(17-13-8-5-2)21-26-23(20-27-18-6-3)19-25-22-14-10-9-11-15-22/h9-11,14-15,23H,4-8,12-13,16-21H2,1-3H3.
What are the key properties of N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine?
N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine has a molecular weight of 395.65 g/mol, XLogP of 6.23, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine is sourced from PubChem (CID 139267319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).