4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline

C18H22FNO — CID 54796497

IUPAC4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
SMILESCC(C)CCOc1cccc(CNc2ccc(F)cc2)c1
InChIInChI=1S/C18H22FNO/c1-14(2)10-11-21-18-5-3-4-15(12-18)13-20-17-8-6-16(19)7-9-17/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyFCIQRYAZVHQMFI-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.86
Rot. Bonds7

About 4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline

4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline (PubChem CID 54796497) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
PubChem CID54796497
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
SMILESCC(C)CCOc1cccc(CNc2ccc(F)cc2)c1
InChIInChI=1S/C18H22FNO/c1-14(2)10-11-21-18-5-3-4-15(12-18)13-20-17-8-6-16(19)7-9-17/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyFCIQRYAZVHQMFI-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545
1-(4-fluorophenyl)-N-[[3-(3-methylbutoxy)phenyl]methyl]methanamine
CID 54803819
4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796489
2,4,6-trimethyl-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
CID 54796633
N-[[3-(3-methylbutoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797306
N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54805537
3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
4-ethoxy-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126125748
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307265
3-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360349

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline (CID 54796497) is 4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline is CC(C)CCOc1cccc(CNc2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline?
The InChIKey is FCIQRYAZVHQMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-14(2)10-11-21-18-5-3-4-15(12-18)13-20-17-8-6-16(19)7-9-17/h3-9,12,14,20H,10-11,13H2,1-2H3.
What are the key properties of 4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline?
4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline has a molecular weight of 287.38 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54796497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).