4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline

C20H27FN2 — CID 46212110

IUPAC4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline
SMILESCCCN(CCCc1ccc(F)cc1)CCc1ccc(N)cc1
InChIInChI=1S/C20H27FN2/c1-2-14-23(16-13-18-7-11-20(22)12-8-18)15-3-4-17-5-9-19(21)10-6-17/h5-12H,2-4,13-16,22H2,1H3
InChIKeyBDXDFEBSLLZXMB-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.30
Rot. Bonds9

About 4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline

4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline (PubChem CID 46212110) has the molecular formula C20H27FN2 and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline
PubChem CID46212110
Molecular FormulaC20H27FN2
Molecular Weight314.45 g/mol
Exact Mass314.22
IUPAC Name4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline
SMILESCCCN(CCCc1ccc(F)cc1)CCc1ccc(N)cc1
InChIInChI=1S/C20H27FN2/c1-2-14-23(16-13-18-7-11-20(22)12-8-18)15-3-4-17-5-9-19(21)10-6-17/h5-12H,2-4,13-16,22H2,1H3
InChIKeyBDXDFEBSLLZXMB-UHFFFAOYSA-N
XLogP4.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline?
The IUPAC name of 4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline (CID 46212110) is 4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline.
What is the SMILES notation for 4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline?
The canonical SMILES for 4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline is CCCN(CCCc1ccc(F)cc1)CCc1ccc(N)cc1.
What is the InChIKey of 4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline?
The InChIKey is BDXDFEBSLLZXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2/c1-2-14-23(16-13-18-7-11-20(22)12-8-18)15-3-4-17-5-9-19(21)10-6-17/h5-12H,2-4,13-16,22H2,1H3.
What are the key properties of 4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline?
4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline has a molecular weight of 314.45 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-fluorophenyl)propyl-propylamino]ethyl]aniline is sourced from PubChem (CID 46212110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).