3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline

C18H22FNO2 — CID 39430250

IUPAC3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline
SMILESCOc1cc(CNc2cccc(F)c2)ccc1OCC(C)C
InChIInChI=1S/C18H22FNO2/c1-13(2)12-22-17-8-7-14(9-18(17)21-3)11-20-16-6-4-5-15(19)10-16/h4-10,13,20H,11-12H2,1-3H3
InChIKeyFTELLZPGIIOSFM-UHFFFAOYSA-N
MW303.38 g/mol
LogP4.48
Rot. Bonds7

About 3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline

3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline (PubChem CID 39430250) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline
PubChem CID39430250
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline
SMILESCOc1cc(CNc2cccc(F)c2)ccc1OCC(C)C
InChIInChI=1S/C18H22FNO2/c1-13(2)12-22-17-8-7-14(9-18(17)21-3)11-20-16-6-4-5-15(19)10-16/h4-10,13,20H,11-12H2,1-3H3
InChIKeyFTELLZPGIIOSFM-UHFFFAOYSA-N
XLogP4.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylaniline
CID 39422766
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-2,6-dimethylaniline
CID 39455896
N-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-3,4-dimethylaniline
CID 39455864
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
2-(3-fluorophenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propan-1-amine
CID 83975700
4-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]aniline
CID 3348285
3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
CID 126115607
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylaniline
CID 28609770
3-[(4-ethoxy-3-methoxyphenyl)methylamino]phenol
CID 28722983
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
2-methoxy-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]ethanamine
CID 39366584
N-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057486

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline?
The IUPAC name of 3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline (CID 39430250) is 3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline?
The canonical SMILES for 3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline is COc1cc(CNc2cccc(F)c2)ccc1OCC(C)C.
What is the InChIKey of 3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline?
The InChIKey is FTELLZPGIIOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-13(2)12-22-17-8-7-14(9-18(17)21-3)11-20-16-6-4-5-15(19)10-16/h4-10,13,20H,11-12H2,1-3H3.
What are the key properties of 3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline?
3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline has a molecular weight of 303.38 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline is sourced from PubChem (CID 39430250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).