3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline

C18H23FN2O — CID 141202292

IUPAC3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline
SMILESCOC(C)Cc1c(N)c(F)cc(-c2ccccc2)c1C(C)N
InChIInChI=1S/C18H23FN2O/c1-11(22-3)9-15-17(12(2)20)14(10-16(19)18(15)21)13-7-5-4-6-8-13/h4-8,10-12H,9,20-21H2,1-3H3
InChIKeyRIINTCBTMLWZRQ-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.67
Rot. Bonds5

About 3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline

3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline (PubChem CID 141202292) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline.

Molecular Properties

Compound Name3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline
PubChem CID141202292
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline
SMILESCOC(C)Cc1c(N)c(F)cc(-c2ccccc2)c1C(C)N
InChIInChI=1S/C18H23FN2O/c1-11(22-3)9-15-17(12(2)20)14(10-16(19)18(15)21)13-7-5-4-6-8-13/h4-8,10-12H,9,20-21H2,1-3H3
InChIKeyRIINTCBTMLWZRQ-UHFFFAOYSA-N
XLogP3.67
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tetraglycidyl-4,4'-diaminodiphenyl methane
CID 129692679
4-[[4-Amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 88740638
5-(1-Aminoethyl)-3-fluoro-2-(methoxymethyl)-6-methyl-4-phenylaniline
CID 141202310
2-(4-Fluorophenyl)-6-(2-methoxyethyl)aniline
CID 154188630
2-(2-Fluorophenyl)-6-(2-methoxyethyl)aniline
CID 154254150
2-(3-Fluorophenyl)-6-(2-methoxyethyl)aniline
CID 154314307
2-(2-Methoxyethyl)-6-[2-(trifluoromethyl)phenyl]aniline
CID 154393005
2-[4-Amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol
CID 138052775
2-[4-Amino-2-[3-(2-aminopropyl)-4-fluorophenyl]phenyl]ethanol
CID 138052776
4-[4-Amino-2-(trifluoromethyl)phenyl]-2-(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 149974979
2,3-Bis(2-methoxyethyl)-5-(4-methylphenyl)benzene-1,4-diamine
CID 17936177
4-[[4-Amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline
CID 19989074

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline?
The IUPAC name of 3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline (CID 141202292) is 3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline.
What is the SMILES notation for 3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline?
The canonical SMILES for 3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline is COC(C)Cc1c(N)c(F)cc(-c2ccccc2)c1C(C)N.
What is the InChIKey of 3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline?
The InChIKey is RIINTCBTMLWZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O/c1-11(22-3)9-15-17(12(2)20)14(10-16(19)18(15)21)13-7-5-4-6-8-13/h4-8,10-12H,9,20-21H2,1-3H3.
What are the key properties of 3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline?
3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline has a molecular weight of 302.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-6-fluoro-2-(2-methoxypropyl)-4-phenylaniline is sourced from PubChem (CID 141202292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).