3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline

C12H19FN2O2 — CID 114099232

IUPAC3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline
SMILESCOCC(CNc1cc(F)cc(CN)c1)OC
InChIInChI=1S/C12H19FN2O2/c1-16-8-12(17-2)7-15-11-4-9(6-14)3-10(13)5-11/h3-5,12,15H,6-8,14H2,1-2H3
InChIKeyVKGPKPAQWVCEAL-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.36
Rot. Bonds7

About 3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline

3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline (PubChem CID 114099232) has the molecular formula C12H19FN2O2 and a molecular weight of 242.29 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline
PubChem CID114099232
Molecular FormulaC12H19FN2O2
Molecular Weight242.29 g/mol
Exact Mass242.14
IUPAC Name3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline
SMILESCOCC(CNc1cc(F)cc(CN)c1)OC
InChIInChI=1S/C12H19FN2O2/c1-16-8-12(17-2)7-15-11-4-9(6-14)3-10(13)5-11/h3-5,12,15H,6-8,14H2,1-2H3
InChIKeyVKGPKPAQWVCEAL-UHFFFAOYSA-N
XLogP1.36
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline?
The IUPAC name of 3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline (CID 114099232) is 3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline.
What is the SMILES notation for 3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline?
The canonical SMILES for 3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline is COCC(CNc1cc(F)cc(CN)c1)OC.
What is the InChIKey of 3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline?
The InChIKey is VKGPKPAQWVCEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2/c1-16-8-12(17-2)7-15-11-4-9(6-14)3-10(13)5-11/h3-5,12,15H,6-8,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline?
3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline has a molecular weight of 242.29 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2,3-dimethoxypropyl)-5-fluoroaniline is sourced from PubChem (CID 114099232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).