5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline

C17H20FNO — CID 114416119

IUPAC5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline
SMILESCc1cc(OCCCCc2ccccc2)c(F)cc1N
InChIInChI=1S/C17H20FNO/c1-13-11-17(15(18)12-16(13)19)20-10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,19H2,1H3
InChIKeySGNDEGBULOLXOO-UHFFFAOYSA-N
MW273.35 g/mol
LogP4.12
Rot. Bonds6

About 5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline

5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline (PubChem CID 114416119) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline
PubChem CID114416119
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline
SMILESCc1cc(OCCCCc2ccccc2)c(F)cc1N
InChIInChI=1S/C17H20FNO/c1-13-11-17(15(18)12-16(13)19)20-10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,19H2,1H3
InChIKeySGNDEGBULOLXOO-UHFFFAOYSA-N
XLogP4.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 114415779
5-fluoro-2-methyl-4-(phenylmethoxymethoxy)aniline
CID 102939333
5-fluoro-2-methyl-4-(2-thiophen-2-ylethoxy)aniline
CID 114415831
1-fluoro-2-(4-phenylbutoxy)benzene
CID 91171700
3-fluoro-4-(3-phenylpropoxy)aniline
CID 26190137
5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline
CID 114415919
2-fluoro-1-methyl-4-(4-phenylbutoxy)benzene
CID 107171456
2-methyl-4-(2-phenylethoxy)-5-propan-2-ylaniline
CID 65216960
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
CID 114333678
3-fluoro-4-(4-phenylbutoxy)benzaldehyde
CID 107689474
2,5-difluoro-4-(3-phenoxypropoxy)aniline
CID 63599001
2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
CID 107723846

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline?
The IUPAC name of 5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline (CID 114416119) is 5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline.
What is the SMILES notation for 5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline?
The canonical SMILES for 5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline is Cc1cc(OCCCCc2ccccc2)c(F)cc1N.
What is the InChIKey of 5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline?
The InChIKey is SGNDEGBULOLXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-13-11-17(15(18)12-16(13)19)20-10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,19H2,1H3.
What are the key properties of 5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline?
5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline has a molecular weight of 273.35 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline is sourced from PubChem (CID 114416119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).