2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline

C19H25FN2OS — CID 163239855

IUPAC2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline
SMILESCOCCCNC(c1ccc(F)cc1)c1ccccc1N(C)SC
InChIInChI=1S/C19H25FN2OS/c1-22(24-3)18-8-5-4-7-17(18)19(21-13-6-14-23-2)15-9-11-16(20)12-10-15/h4-5,7-12,19,21H,6,13-14H2,1-3H3
InChIKeyHNJUNAZUYQCELX-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.26
Rot. Bonds9

About 2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline

2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline (PubChem CID 163239855) has the molecular formula C19H25FN2OS and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline
PubChem CID163239855
Molecular FormulaC19H25FN2OS
Molecular Weight348.49 g/mol
Exact Mass348.17
IUPAC Name2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline
SMILESCOCCCNC(c1ccc(F)cc1)c1ccccc1N(C)SC
InChIInChI=1S/C19H25FN2OS/c1-22(24-3)18-8-5-4-7-17(18)19(21-13-6-14-23-2)15-9-11-16(20)12-10-15/h4-5,7-12,19,21H,6,13-14H2,1-3H3
InChIKeyHNJUNAZUYQCELX-UHFFFAOYSA-N
XLogP4.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline?
The IUPAC name of 2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline (CID 163239855) is 2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline.
What is the SMILES notation for 2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline?
The canonical SMILES for 2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline is COCCCNC(c1ccc(F)cc1)c1ccccc1N(C)SC.
What is the InChIKey of 2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline?
The InChIKey is HNJUNAZUYQCELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2OS/c1-22(24-3)18-8-5-4-7-17(18)19(21-13-6-14-23-2)15-9-11-16(20)12-10-15/h4-5,7-12,19,21H,6,13-14H2,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline?
2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline has a molecular weight of 348.49 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(3-methoxypropylamino)methyl]-N-methyl-N-methylsulfanylaniline is sourced from PubChem (CID 163239855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).