3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile

C12H16FN3 — CID 170696018

IUPAC3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile
SMILESCCN(CCN)Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C12H16FN3/c1-2-16(4-3-14)9-11-5-10(8-15)6-12(13)7-11/h5-7H,2-4,9,14H2,1H3
InChIKeyUPIQELZWTOBFIN-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.48
Rot. Bonds5

About 3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile

3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile (PubChem CID 170696018) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile
PubChem CID170696018
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile
SMILESCCN(CCN)Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C12H16FN3/c1-2-16(4-3-14)9-11-5-10(8-15)6-12(13)7-11/h5-7H,2-4,9,14H2,1H3
InChIKeyUPIQELZWTOBFIN-UHFFFAOYSA-N
XLogP1.48
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile (CID 170696018) is 3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile is CCN(CCN)Cc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile?
The InChIKey is UPIQELZWTOBFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3/c1-2-16(4-3-14)9-11-5-10(8-15)6-12(13)7-11/h5-7H,2-4,9,14H2,1H3.
What are the key properties of 3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile?
3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile has a molecular weight of 221.28 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-aminoethyl(ethyl)amino]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 170696018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).