5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline

C15H16ClFN2O — CID 141202298

IUPAC5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline
SMILESCOc1c(N)c(F)c(Cl)c(-c2ccccc2)c1C(C)N
InChIInChI=1S/C15H16ClFN2O/c1-8(18)10-11(9-6-4-3-5-7-9)12(16)13(17)14(19)15(10)20-2/h3-8H,18-19H2,1-2H3
InChIKeyGRPPITJFUFKNIX-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.76
Rot. Bonds3

About 5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline

5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline (PubChem CID 141202298) has the molecular formula C15H16ClFN2O and a molecular weight of 294.76 g/mol. Its IUPAC name is 5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline.

Molecular Properties

Compound Name5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline
PubChem CID141202298
Molecular FormulaC15H16ClFN2O
Molecular Weight294.76 g/mol
Exact Mass294.09
IUPAC Name5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline
SMILESCOc1c(N)c(F)c(Cl)c(-c2ccccc2)c1C(C)N
InChIInChI=1S/C15H16ClFN2O/c1-8(18)10-11(9-6-4-3-5-7-9)12(16)13(17)14(19)15(10)20-2/h3-8H,18-19H2,1-2H3
InChIKeyGRPPITJFUFKNIX-UHFFFAOYSA-N
XLogP3.76
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline?
The IUPAC name of 5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline (CID 141202298) is 5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline.
What is the SMILES notation for 5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline?
The canonical SMILES for 5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline is COc1c(N)c(F)c(Cl)c(-c2ccccc2)c1C(C)N.
What is the InChIKey of 5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline?
The InChIKey is GRPPITJFUFKNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O/c1-8(18)10-11(9-6-4-3-5-7-9)12(16)13(17)14(19)15(10)20-2/h3-8H,18-19H2,1-2H3.
What are the key properties of 5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline?
5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline has a molecular weight of 294.76 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-3-chloro-2-fluoro-6-methoxy-4-phenylaniline is sourced from PubChem (CID 141202298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).