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

C12H19FN2 — CID 112645907

IUPAC3-[[butyl(methyl)amino]methyl]-5-fluoroaniline
SMILESCCCCN(C)Cc1cc(N)cc(F)c1
InChIInChI=1S/C12H19FN2/c1-3-4-5-15(2)9-10-6-11(13)8-12(14)7-10/h6-8H,3-5,9,14H2,1-2H3
InChIKeyCIQLTGUKPZXSKK-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.64
Rot. Bonds5

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

3-[[butyl(methyl)amino]methyl]-5-fluoroaniline (PubChem CID 112645907) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-[[butyl(methyl)amino]methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[[butyl(methyl)amino]methyl]-5-fluoroaniline
PubChem CID112645907
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name3-[[butyl(methyl)amino]methyl]-5-fluoroaniline
SMILESCCCCN(C)Cc1cc(N)cc(F)c1
InChIInChI=1S/C12H19FN2/c1-3-4-5-15(2)9-10-6-11(13)8-12(14)7-10/h6-8H,3-5,9,14H2,1-2H3
InChIKeyCIQLTGUKPZXSKK-UHFFFAOYSA-N
XLogP2.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.64
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(ethyl)amino]methyl]-5-fluoroaniline
CID 112645909
3-(butylsulfonylmethyl)-5-fluoroaniline
CID 112648326
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
3-[[cyclopropyl(ethyl)amino]methyl]-5-fluoroaniline
CID 112645923
3-fluoro-5-(octoxymethyl)aniline
CID 112646497
3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline
CID 112646011
3-fluoro-5-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 112646083
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 3537775
3-fluoro-5-(propylsulfinylmethyl)aniline
CID 112648873
3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-5-fluoroaniline
CID 112646219
3-[[ethyl(2-methylbutyl)amino]methyl]-5-fluoroaniline
CID 112646222
N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 112648596

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(methyl)amino]methyl]-5-fluoroaniline?
The IUPAC name of 3-[[butyl(methyl)amino]methyl]-5-fluoroaniline (CID 112645907) is 3-[[butyl(methyl)amino]methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[[butyl(methyl)amino]methyl]-5-fluoroaniline?
The canonical SMILES for 3-[[butyl(methyl)amino]methyl]-5-fluoroaniline is CCCCN(C)Cc1cc(N)cc(F)c1.
What is the InChIKey of 3-[[butyl(methyl)amino]methyl]-5-fluoroaniline?
The InChIKey is CIQLTGUKPZXSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-3-4-5-15(2)9-10-6-11(13)8-12(14)7-10/h6-8H,3-5,9,14H2,1-2H3.
What are the key properties of 3-[[butyl(methyl)amino]methyl]-5-fluoroaniline?
3-[[butyl(methyl)amino]methyl]-5-fluoroaniline has a molecular weight of 210.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(methyl)amino]methyl]-5-fluoroaniline is sourced from PubChem (CID 112645907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).