N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline

C18H22FNO — CID 54800545

IUPACN-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1cccc(NCc2ccc(F)cc2)c1
InChIInChI=1S/C18H22FNO/c1-14(2)10-11-21-18-5-3-4-17(12-18)20-13-15-6-8-16(19)9-7-15/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeySCXQSUHJRYHZDG-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.86
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline (PubChem CID 54800545) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
PubChem CID54800545
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1cccc(NCc2ccc(F)cc2)c1
InChIInChI=1S/C18H22FNO/c1-14(2)10-11-21-18-5-3-4-17(12-18)20-13-15-6-8-16(19)9-7-15/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeySCXQSUHJRYHZDG-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

4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
CID 54796497
1-(4-fluorophenyl)-N-[[3-(3-methylbutoxy)phenyl]methyl]methanamine
CID 54803819
N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 29039678
3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482
N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800547
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54805537
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800929
N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 54800055
N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline
CID 43435807

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline (CID 54800545) is N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline is CC(C)CCOc1cccc(NCc2ccc(F)cc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline?
The InChIKey is SCXQSUHJRYHZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-14(2)10-11-21-18-5-3-4-17(12-18)20-13-15-6-8-16(19)9-7-15/h3-9,12,14,20H,10-11,13H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline?
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)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 N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline is sourced from PubChem (CID 54800545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).