5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline

C17H21FN2O — CID 141202310

IUPAC5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline
SMILESCOCc1c(N)c(C)c(C(C)N)c(-c2ccccc2)c1F
InChIInChI=1S/C17H21FN2O/c1-10-14(11(2)19)15(12-7-5-4-6-8-12)16(18)13(9-21-3)17(10)20/h4-8,11H,9,19-20H2,1-3H3
InChIKeyYGIILJVTDVRZCF-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.55
Rot. Bonds4

About 5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline

5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline (PubChem CID 141202310) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline.

Molecular Properties

Compound Name5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline
PubChem CID141202310
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline
SMILESCOCc1c(N)c(C)c(C(C)N)c(-c2ccccc2)c1F
InChIInChI=1S/C17H21FN2O/c1-10-14(11(2)19)15(12-7-5-4-6-8-12)16(18)13(9-21-3)17(10)20/h4-8,11H,9,19-20H2,1-3H3
InChIKeyYGIILJVTDVRZCF-UHFFFAOYSA-N
XLogP3.55
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.55
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-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline?
The IUPAC name of 5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline (CID 141202310) is 5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline.
What is the SMILES notation for 5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline?
The canonical SMILES for 5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline is COCc1c(N)c(C)c(C(C)N)c(-c2ccccc2)c1F.
What is the InChIKey of 5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline?
The InChIKey is YGIILJVTDVRZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-10-14(11(2)19)15(12-7-5-4-6-8-12)16(18)13(9-21-3)17(10)20/h4-8,11H,9,19-20H2,1-3H3.
What are the key properties of 5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline?
5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline has a molecular weight of 288.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline is sourced from PubChem (CID 141202310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).