N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline

C18H22FNO — CID 63449892

IUPACN-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cccc(NC(C)c2cccc(F)c2)c1
InChIInChI=1S/C18H22FNO/c1-13(2)12-21-18-9-5-8-17(11-18)20-14(3)15-6-4-7-16(19)10-15/h4-11,13-14,20H,12H2,1-3H3
InChIKeyBJANXCRDKCDEJJ-UHFFFAOYSA-N
MW287.38 g/mol
LogP5.03
Rot. Bonds6

About N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline

N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline (PubChem CID 63449892) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline
PubChem CID63449892
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC NameN-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cccc(NC(C)c2cccc(F)c2)c1
InChIInChI=1S/C18H22FNO/c1-13(2)12-21-18-9-5-8-17(11-18)20-14(3)15-6-4-7-16(19)10-15/h4-11,13-14,20H,12H2,1-3H3
InChIKeyBJANXCRDKCDEJJ-UHFFFAOYSA-N
XLogP5.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropoxy)-N-(1-thiophen-3-ylethyl)aniline
CID 62091231
N-[1-(2-methylphenyl)ethyl]-3-(2-methylpropoxy)aniline
CID 63449937
3-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43178604
N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline
CID 63449668
3-(2-methylpropoxy)-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 63449719
1-N-[1-(3-fluorophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376525
[3-(2-methylpropoxy)phenyl]hydrazine
CID 55281229
3-[(dimethylamino)methyl]-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43688866
3,4-dichloro-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43096359
N-[1-(3-chlorophenyl)ethyl]-3-fluoroaniline
CID 43104012
2-[3-(2-methylpropoxy)anilino]propanoic acid
CID 66174540
3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43094821

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline?
The IUPAC name of N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline (CID 63449892) is N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline.
What is the SMILES notation for N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline?
The canonical SMILES for N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline is CC(C)COc1cccc(NC(C)c2cccc(F)c2)c1.
What is the InChIKey of N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline?
The InChIKey is BJANXCRDKCDEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-13(2)12-21-18-9-5-8-17(11-18)20-14(3)15-6-4-7-16(19)10-15/h4-11,13-14,20H,12H2,1-3H3.
What are the key properties of N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline?
N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline has a molecular weight of 287.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline is sourced from PubChem (CID 63449892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).