5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline

C17H20F2N2O — CID 94760419

IUPAC5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline
SMILESCCOc1ccc(CCCNc2ccc(F)c(F)c2)cc1N
InChIInChI=1S/C17H20F2N2O/c1-2-22-17-8-5-12(10-16(17)20)4-3-9-21-13-6-7-14(18)15(19)11-13/h5-8,10-11,21H,2-4,9,20H2,1H3
InChIKeyZGAORGPOOLATHN-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.99
Rot. Bonds7

About 5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline

5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline (PubChem CID 94760419) has the molecular formula C17H20F2N2O and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline.

Molecular Properties

Compound Name5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline
PubChem CID94760419
Molecular FormulaC17H20F2N2O
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline
SMILESCCOc1ccc(CCCNc2ccc(F)c(F)c2)cc1N
InChIInChI=1S/C17H20F2N2O/c1-2-22-17-8-5-12(10-16(17)20)4-3-9-21-13-6-7-14(18)15(19)11-13/h5-8,10-11,21H,2-4,9,20H2,1H3
InChIKeyZGAORGPOOLATHN-UHFFFAOYSA-N
XLogP3.99
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline
CID 94760435
5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline
CID 82153944
N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline
CID 94760420
3-[3-(3-amino-4-ethoxyphenyl)propylamino]phenol
CID 82153937
5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline
CID 82153892
5-[3-(3-fluoroanilino)propyl]-2-propoxyaniline
CID 82153898
2-[3-(3-amino-4-ethoxyphenyl)propylamino]ethanol
CID 82153190
N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,3-dimethylaniline
CID 82153932
5-[3-(4-butylanilino)propyl]-2-methoxyaniline
CID 94760436
5-[2-(tert-butylamino)ethyl]-2-ethoxyaniline
CID 82257558
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 28615179
N'-(3,4-diethoxyphenyl)propane-1,3-diamine
CID 62505868

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline?
The IUPAC name of 5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline (CID 94760419) is 5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline.
What is the SMILES notation for 5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline?
The canonical SMILES for 5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline is CCOc1ccc(CCCNc2ccc(F)c(F)c2)cc1N.
What is the InChIKey of 5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline?
The InChIKey is ZGAORGPOOLATHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O/c1-2-22-17-8-5-12(10-16(17)20)4-3-9-21-13-6-7-14(18)15(19)11-13/h5-8,10-11,21H,2-4,9,20H2,1H3.
What are the key properties of 5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline?
5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline has a molecular weight of 306.36 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline is sourced from PubChem (CID 94760419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).