3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline

C16H19FN2 — CID 107347385

IUPAC3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline
SMILESCCN(Cc1cccc(N)c1F)c1ccc(C)cc1
InChIInChI=1S/C16H19FN2/c1-3-19(14-9-7-12(2)8-10-14)11-13-5-4-6-15(18)16(13)17/h4-10H,3,11,18H2,1-2H3
InChIKeyCDTBXSIWXKGEHP-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.74
Rot. Bonds4

About 3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline

3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline (PubChem CID 107347385) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline
PubChem CID107347385
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline
SMILESCCN(Cc1cccc(N)c1F)c1ccc(C)cc1
InChIInChI=1S/C16H19FN2/c1-3-19(14-9-7-12(2)8-10-14)11-13-5-4-6-15(18)16(13)17/h4-10H,3,11,18H2,1-2H3
InChIKeyCDTBXSIWXKGEHP-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(N-ethyl-4-methylanilino)methyl]-4-fluoroaniline
CID 62002385
N-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-4-methylaniline
CID 62003173
3-(diethylaminomethyl)-2-fluoroaniline
CID 107347165
4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline
CID 64768076
2-chloro-6-[(N-ethyl-4-methylanilino)methyl]phenol
CID 112616167
2-[(N-ethyl-3-methylanilino)methyl]-4-fluoroaniline
CID 61076053
2-fluoro-3-[[methyl(propyl)amino]methyl]aniline
CID 107347221
3-N-ethyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-diamine
CID 39348291
3-[[cyclopropyl(ethyl)amino]methyl]-2-fluoroaniline
CID 107347213
3-[(3-amino-2-methylphenyl)methyl-ethylamino]phenol
CID 107733903
3-[[butan-2-yl(methyl)amino]methyl]-2-fluoroaniline
CID 107347223
1-N-ethyl-4-methyl-1-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
CID 43587740

Frequently Asked Questions

What is the IUPAC name of 3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline?
The IUPAC name of 3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline (CID 107347385) is 3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline.
What is the SMILES notation for 3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline?
The canonical SMILES for 3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline is CCN(Cc1cccc(N)c1F)c1ccc(C)cc1.
What is the InChIKey of 3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline?
The InChIKey is CDTBXSIWXKGEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2/c1-3-19(14-9-7-12(2)8-10-14)11-13-5-4-6-15(18)16(13)17/h4-10H,3,11,18H2,1-2H3.
What are the key properties of 3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline?
3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline has a molecular weight of 258.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline is sourced from PubChem (CID 107347385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).