3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline

C15H16ClFN2 — CID 88585371

IUPAC3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline
SMILESCc1c(Cl)cc(C(C)N)c(-c2cccc(F)c2)c1N
InChIInChI=1S/C15H16ClFN2/c1-8-13(16)7-12(9(2)18)14(15(8)19)10-4-3-5-11(17)6-10/h3-7,9H,18-19H2,1-2H3
InChIKeyUPPKMGDDEFIFJE-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.06
Rot. Bonds2

About 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline

3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline (PubChem CID 88585371) has the molecular formula C15H16ClFN2 and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline.

Molecular Properties

Compound Name3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline
PubChem CID88585371
Molecular FormulaC15H16ClFN2
Molecular Weight278.76 g/mol
Exact Mass278.10
IUPAC Name3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline
SMILESCc1c(Cl)cc(C(C)N)c(-c2cccc(F)c2)c1N
InChIInChI=1S/C15H16ClFN2/c1-8-13(16)7-12(9(2)18)14(15(8)19)10-4-3-5-11(17)6-10/h3-7,9H,18-19H2,1-2H3
InChIKeyUPPKMGDDEFIFJE-UHFFFAOYSA-N
XLogP4.06
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline?
The IUPAC name of 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline (CID 88585371) is 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline.
What is the SMILES notation for 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline?
The canonical SMILES for 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline is Cc1c(Cl)cc(C(C)N)c(-c2cccc(F)c2)c1N.
What is the InChIKey of 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline?
The InChIKey is UPPKMGDDEFIFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2/c1-8-13(16)7-12(9(2)18)14(15(8)19)10-4-3-5-11(17)6-10/h3-7,9H,18-19H2,1-2H3.
What are the key properties of 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline?
3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline has a molecular weight of 278.76 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-5-chloro-2-(3-fluorophenyl)-6-methylaniline is sourced from PubChem (CID 88585371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).