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

C18H22F2N2O — CID 94760435

IUPAC5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(CCCNc2ccc(F)c(F)c2)cc1N
InChIInChI=1S/C18H22F2N2O/c1-12(2)23-18-8-5-13(10-17(18)21)4-3-9-22-14-6-7-15(19)16(20)11-14/h5-8,10-12,22H,3-4,9,21H2,1-2H3
InChIKeyQFNRBGNWWQCLAT-UHFFFAOYSA-N
MW320.38 g/mol
LogP4.38
Rot. Bonds7

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

5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline (PubChem CID 94760435) has the molecular formula C18H22F2N2O and a molecular weight of 320.38 g/mol. Its IUPAC name is 5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline.

Molecular Properties

Compound Name5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline
PubChem CID94760435
Molecular FormulaC18H22F2N2O
Molecular Weight320.38 g/mol
Exact Mass320.17
IUPAC Name5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(CCCNc2ccc(F)c(F)c2)cc1N
InChIInChI=1S/C18H22F2N2O/c1-12(2)23-18-8-5-13(10-17(18)21)4-3-9-22-14-6-7-15(19)16(20)11-14/h5-8,10-12,22H,3-4,9,21H2,1-2H3
InChIKeyQFNRBGNWWQCLAT-UHFFFAOYSA-N
XLogP4.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.38
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-ethoxyaniline
CID 94760419
5-[3-(3-methoxyanilino)propyl]-2-propan-2-yloxyaniline
CID 94760428
5-[3-(2-methylpropylamino)propyl]-2-propan-2-yloxyaniline
CID 82153239
3-[3-(3-amino-4-propan-2-yloxyphenyl)propylamino]propan-1-ol
CID 82153236
5-[3-(benzylamino)propyl]-2-propan-2-yloxyaniline
CID 82153245
5-[3-(cyclohexylamino)propyl]-2-propan-2-yloxyaniline
CID 82153248
2-propan-2-yloxy-5-[3-(pyridin-4-ylmethylamino)propyl]aniline
CID 82153253
N-[3-(3-amino-4-propan-2-yloxyphenyl)propyl]-N',N'-diethylpropane-1,3-diamine
CID 94759867
N-[3-(3-amino-4-propan-2-yloxyphenyl)propyl]-4-methylpiperazin-1-amine
CID 94759879
5-[3-(4-butylanilino)propyl]-2-methoxyaniline
CID 94760436
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
5-[3-[(2-methylcyclohexyl)amino]propyl]-2-propan-2-yloxyaniline
CID 82153259

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline?
The IUPAC name of 5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline (CID 94760435) is 5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline.
What is the SMILES notation for 5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline?
The canonical SMILES for 5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline is CC(C)Oc1ccc(CCCNc2ccc(F)c(F)c2)cc1N.
What is the InChIKey of 5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline?
The InChIKey is QFNRBGNWWQCLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O/c1-12(2)23-18-8-5-13(10-17(18)21)4-3-9-22-14-6-7-15(19)16(20)11-14/h5-8,10-12,22H,3-4,9,21H2,1-2H3.
What are the key properties of 5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline?
5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline has a molecular weight of 320.38 g/mol, XLogP of 4.38, 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-propan-2-yloxyaniline is sourced from PubChem (CID 94760435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).