N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline

C18H22FNO2 — CID 39430215

IUPACN-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline
SMILESCCCCOc1cc(CNc2ccccc2F)ccc1OC
InChIInChI=1S/C18H22FNO2/c1-3-4-11-22-18-12-14(9-10-17(18)21-2)13-20-16-8-6-5-7-15(16)19/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeyUBDPAVQNKCLUMO-UHFFFAOYSA-N
MW303.38 g/mol
LogP4.63
Rot. Bonds8

About N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline

N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline (PubChem CID 39430215) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline
PubChem CID39430215
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC NameN-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline
SMILESCCCCOc1cc(CNc2ccccc2F)ccc1OC
InChIInChI=1S/C18H22FNO2/c1-3-4-11-22-18-12-14(9-10-17(18)21-2)13-20-16-8-6-5-7-15(16)19/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeyUBDPAVQNKCLUMO-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

N-[(2-butoxy-3-methoxyphenyl)methyl]-2-fluoroaniline
CID 39430192
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 55765507
2-fluoro-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]aniline;hydrochloride
CID 19644504
2-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360348
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methoxyaniline
CID 28612218
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 142292020
N-[(4-butoxyphenyl)methyl]-2,5-dimethoxyaniline
CID 54797069
1-(4-methoxy-3-propoxyphenyl)-N-methylmethanamine
CID 15079025
1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 39423559
2-fluoro-N-[(2-propoxyphenyl)methyl]aniline
CID 39360343
2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
CID 54801697

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline?
The IUPAC name of N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline (CID 39430215) is N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline?
The canonical SMILES for N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline is CCCCOc1cc(CNc2ccccc2F)ccc1OC.
What is the InChIKey of N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline?
The InChIKey is UBDPAVQNKCLUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-3-4-11-22-18-12-14(9-10-17(18)21-2)13-20-16-8-6-5-7-15(16)19/h5-10,12,20H,3-4,11,13H2,1-2H3.
What are the key properties of N-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline?
N-[(3-butoxy-4-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-[(3-butoxy-4-methoxyphenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 39430215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).