N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline

C18H22FNO2 — CID 39430192

IUPACN-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline
SMILESCCCCOc1c(CNc2ccccc2F)cccc1OC
InChIInChI=1S/C18H22FNO2/c1-3-4-12-22-18-14(8-7-11-17(18)21-2)13-20-16-10-6-5-9-15(16)19/h5-11,20H,3-4,12-13H2,1-2H3
InChIKeyAZUHUHOKZSPPRN-UHFFFAOYSA-N
MW303.38 g/mol
LogP4.63
Rot. Bonds8

About N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline

N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline (PubChem CID 39430192) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline
PubChem CID39430192
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC NameN-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline
SMILESCCCCOc1c(CNc2ccccc2F)cccc1OC
InChIInChI=1S/C18H22FNO2/c1-3-4-12-22-18-14(8-7-11-17(18)21-2)13-20-16-10-6-5-9-15(16)19/h5-11,20H,3-4,12-13H2,1-2H3
InChIKeyAZUHUHOKZSPPRN-UHFFFAOYSA-N
XLogP4.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(3-methoxy-2-propoxyphenyl)methyl]aniline
CID 39392801
2-fluoro-N-[(2-propoxyphenyl)methyl]aniline
CID 39360343
N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 39430215
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847865
N-[(2-fluorophenyl)methyl]-2-pentoxyaniline
CID 83961637
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]-2-methylaniline
CID 39425332
N-[2-(2-bromo-6-methoxyphenoxy)ethyl]-2-fluoroaniline
CID 83141185
N-[(3-methoxy-2-pentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804200
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331211
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
1-(3-methoxy-2-octoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 54803574

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline?
The IUPAC name of N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline (CID 39430192) is N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline?
The canonical SMILES for N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline is CCCCOc1c(CNc2ccccc2F)cccc1OC.
What is the InChIKey of N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline?
The InChIKey is AZUHUHOKZSPPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-3-4-12-22-18-14(8-7-11-17(18)21-2)13-20-16-10-6-5-9-15(16)19/h5-11,20H,3-4,12-13H2,1-2H3.
What are the key properties of N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline?
N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline has a molecular weight of 303.38 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 39430192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).