3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline

C22H23FN2 — CID 70188102

IUPAC3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline
SMILESCCCN(c1ccccc1)[C@H](c1ccc(F)cc1)c1cccc(N)c1
InChIInChI=1S/C22H23FN2/c1-2-15-25(21-9-4-3-5-10-21)22(17-11-13-19(23)14-12-17)18-7-6-8-20(24)16-18/h3-14,16,22H,2,15,24H2,1H3/t22-/m1/s1
InChIKeyQGEHYRZTHUQITC-JOCHJYFZSA-N
MW334.44 g/mol
LogP5.41
Rot. Bonds6

About 3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline

3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline (PubChem CID 70188102) has the molecular formula C22H23FN2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline.

Molecular Properties

Compound Name3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline
PubChem CID70188102
Molecular FormulaC22H23FN2
Molecular Weight334.44 g/mol
Exact Mass334.18
IUPAC Name3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline
SMILESCCCN(c1ccccc1)[C@H](c1ccc(F)cc1)c1cccc(N)c1
InChIInChI=1S/C22H23FN2/c1-2-15-25(21-9-4-3-5-10-21)22(17-11-13-19(23)14-12-17)18-7-6-8-20(24)16-18/h3-14,16,22H,2,15,24H2,1H3/t22-/m1/s1
InChIKeyQGEHYRZTHUQITC-JOCHJYFZSA-N
XLogP5.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline 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 3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline?
The IUPAC name of 3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline (CID 70188102) is 3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline.
What is the SMILES notation for 3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline?
The canonical SMILES for 3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline is CCCN(c1ccccc1)[C@H](c1ccc(F)cc1)c1cccc(N)c1.
What is the InChIKey of 3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline?
The InChIKey is QGEHYRZTHUQITC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23FN2/c1-2-15-25(21-9-4-3-5-10-21)22(17-11-13-19(23)14-12-17)18-7-6-8-20(24)16-18/h3-14,16,22H,2,15,24H2,1H3/t22-/m1/s1.
What are the key properties of 3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline?
3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline has a molecular weight of 334.44 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(4-fluorophenyl)-(N-propylanilino)methyl]aniline is sourced from PubChem (CID 70188102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).