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

C16H19FN2 — CID 64768076

IUPAC4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline
SMILESCCN(Cc1ccc(N)cc1F)c1ccc(C)cc1
InChIInChI=1S/C16H19FN2/c1-3-19(15-8-4-12(2)5-9-15)11-13-6-7-14(18)10-16(13)17/h4-10H,3,11,18H2,1-2H3
InChIKeyCBLSSUAUEDLYIF-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.74
Rot. Bonds4

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

4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline (PubChem CID 64768076) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline
PubChem CID64768076
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline
SMILESCCN(Cc1ccc(N)cc1F)c1ccc(C)cc1
InChIInChI=1S/C16H19FN2/c1-3-19(15-8-4-12(2)5-9-15)11-13-6-7-14(18)10-16(13)17/h4-10H,3,11,18H2,1-2H3
InChIKeyCBLSSUAUEDLYIF-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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Frequently Asked Questions

What is the IUPAC name of 4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline?
The IUPAC name of 4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline (CID 64768076) is 4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline?
The canonical SMILES for 4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline is CCN(Cc1ccc(N)cc1F)c1ccc(C)cc1.
What is the InChIKey of 4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline?
The InChIKey is CBLSSUAUEDLYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2/c1-3-19(15-8-4-12(2)5-9-15)11-13-6-7-14(18)10-16(13)17/h4-10H,3,11,18H2,1-2H3.
What are the key properties of 4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline?
4-[(N-ethyl-4-methylanilino)methyl]-3-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 4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline is sourced from PubChem (CID 64768076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).