4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile

C10H12FN3 — CID 62140338

IUPAC4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNCCN)c(F)c1
InChIInChI=1S/C10H12FN3/c11-10-5-8(6-13)1-2-9(10)7-14-4-3-12/h1-2,5,14H,3-4,7,12H2
InChIKeyMSGFDGBGWNLINS-UHFFFAOYSA-N
MW193.23 g/mol
LogP0.75
Rot. Bonds4

About 4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile

4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile (PubChem CID 62140338) has the molecular formula C10H12FN3 and a molecular weight of 193.23 g/mol. Its IUPAC name is 4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
PubChem CID62140338
Molecular FormulaC10H12FN3
Molecular Weight193.23 g/mol
Exact Mass193.10
IUPAC Name4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNCCN)c(F)c1
InChIInChI=1S/C10H12FN3/c11-10-5-8(6-13)1-2-9(10)7-14-4-3-12/h1-2,5,14H,3-4,7,12H2
InChIKeyMSGFDGBGWNLINS-UHFFFAOYSA-N
XLogP0.75
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile
CID 113278166
4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile
CID 103823344
2-[(4-cyano-2-fluorophenyl)methylamino]acetamide
CID 28586696
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843294
3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
CID 107267339
3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile
CID 103823599
3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
CID 63964066
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
3-fluoro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 106133058
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile (CID 62140338) is 4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile is N#Cc1ccc(CNCCN)c(F)c1.
What is the InChIKey of 4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile?
The InChIKey is MSGFDGBGWNLINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3/c11-10-5-8(6-13)1-2-9(10)7-14-4-3-12/h1-2,5,14H,3-4,7,12H2.
What are the key properties of 4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile?
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile has a molecular weight of 193.23 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 62140338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).