3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline

C13H21FN2 — CID 112645909

IUPAC3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline
SMILESCCCCN(CC)Cc1cc(N)cc(F)c1
InChIInChI=1S/C13H21FN2/c1-3-5-6-16(4-2)10-11-7-12(14)9-13(15)8-11/h7-9H,3-6,10,15H2,1-2H3
InChIKeyGAARYTYTNMRMAW-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.03
Rot. Bonds6

About 3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline

3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline (PubChem CID 112645909) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline
PubChem CID112645909
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline
SMILESCCCCN(CC)Cc1cc(N)cc(F)c1
InChIInChI=1S/C13H21FN2/c1-3-5-6-16(4-2)10-11-7-12(14)9-13(15)8-11/h7-9H,3-6,10,15H2,1-2H3
InChIKeyGAARYTYTNMRMAW-UHFFFAOYSA-N
XLogP3.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[butyl(methyl)amino]methyl]-5-fluoroaniline
CID 112645907
3-[[ethyl(2-methylbutyl)amino]methyl]-5-fluoroaniline
CID 112646222
4-[[butyl(ethyl)amino]methyl]-2,6-difluorophenol
CID 82975285
N-[(3,5-diethylphenyl)methyl]-N-ethylbutan-1-amine
CID 157340132
N'-[(3-amino-5-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102994556
3-[(dibutylamino)methyl]-5-methoxyaniline
CID 81149053
3-[[ethyl(furan-2-ylmethyl)amino]methyl]-5-fluoroaniline
CID 112646008
3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-5-fluoroaniline
CID 112646022
4-[[ethyl(octyl)amino]methyl]aniline
CID 43458886
4-[[decyl(ethyl)amino]methyl]aniline
CID 63532932
3-[[cyclopropyl(ethyl)amino]methyl]-5-fluoroaniline
CID 112645923
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-ethylbutan-1-amine
CID 114011928

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline?
The IUPAC name of 3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline (CID 112645909) is 3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline?
The canonical SMILES for 3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline is CCCCN(CC)Cc1cc(N)cc(F)c1.
What is the InChIKey of 3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline?
The InChIKey is GAARYTYTNMRMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-3-5-6-16(4-2)10-11-7-12(14)9-13(15)8-11/h7-9H,3-6,10,15H2,1-2H3.
What are the key properties of 3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline?
3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline has a molecular weight of 224.32 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline is sourced from PubChem (CID 112645909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).