2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline

C17H21FN2S — CID 11426687

IUPAC2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline
SMILESCc1ccc(Sc2ccccc2CNCCCF)c(N)c1
InChIInChI=1S/C17H21FN2S/c1-13-7-8-17(15(19)11-13)21-16-6-3-2-5-14(16)12-20-10-4-9-18/h2-3,5-8,11,20H,4,9-10,12,19H2,1H3
InChIKeyTZHJRGABGIEARJ-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.18
Rot. Bonds7

About 2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline

2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline (PubChem CID 11426687) has the molecular formula C17H21FN2S and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline.

Molecular Properties

Compound Name2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline
PubChem CID11426687
Molecular FormulaC17H21FN2S
Molecular Weight304.43 g/mol
Exact Mass304.14
IUPAC Name2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline
SMILESCc1ccc(Sc2ccccc2CNCCCF)c(N)c1
InChIInChI=1S/C17H21FN2S/c1-13-7-8-17(15(19)11-13)21-16-6-3-2-5-14(16)12-20-10-4-9-18/h2-3,5-8,11,20H,4,9-10,12,19H2,1H3
InChIKeyTZHJRGABGIEARJ-UHFFFAOYSA-N
XLogP4.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline 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 2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline?
The IUPAC name of 2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline (CID 11426687) is 2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline.
What is the SMILES notation for 2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline?
The canonical SMILES for 2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline is Cc1ccc(Sc2ccccc2CNCCCF)c(N)c1.
What is the InChIKey of 2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline?
The InChIKey is TZHJRGABGIEARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2S/c1-13-7-8-17(15(19)11-13)21-16-6-3-2-5-14(16)12-20-10-4-9-18/h2-3,5-8,11,20H,4,9-10,12,19H2,1H3.
What are the key properties of 2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline?
2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline has a molecular weight of 304.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluoropropylamino)methyl]phenyl]sulfanyl-5-methylaniline is sourced from PubChem (CID 11426687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).