3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile

C17H17FN2O — CID 106261671

IUPAC3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile
SMILESCOc1ccccc1CCNCc1cc(F)cc(C#N)c1
InChIInChI=1S/C17H17FN2O/c1-21-17-5-3-2-4-15(17)6-7-20-12-14-8-13(11-19)9-16(18)10-14/h2-5,8-10,20H,6-7,12H2,1H3
InChIKeyLSTJTPVPVQKXHX-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.04
Rot. Bonds6

About 3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile

3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile (PubChem CID 106261671) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile
PubChem CID106261671
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile
SMILESCOc1ccccc1CCNCc1cc(F)cc(C#N)c1
InChIInChI=1S/C17H17FN2O/c1-21-17-5-3-2-4-15(17)6-7-20-12-14-8-13(11-19)9-16(18)10-14/h2-5,8-10,20H,6-7,12H2,1H3
InChIKeyLSTJTPVPVQKXHX-UHFFFAOYSA-N
XLogP3.04
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile
CID 168972913
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207350
3-fluoro-5-[(octylamino)methyl]benzonitrile
CID 115567687
3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417301
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-N,N-dimethylaniline;dihydrochloride
CID 17207419
N-[(3-ethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207330
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
CID 106261278
2-(2-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17207157
5-amino-6-[2-(2-methoxyphenyl)ethylamino]pyridine-3-carbonitrile
CID 106259794
3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107037514
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-N-methylpyrimidin-2-amine
CID 102536210

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile (CID 106261671) is 3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile is COc1ccccc1CCNCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile?
The InChIKey is LSTJTPVPVQKXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-21-17-5-3-2-4-15(17)6-7-20-12-14-8-13(11-19)9-16(18)10-14/h2-5,8-10,20H,6-7,12H2,1H3.
What are the key properties of 3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile?
3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 106261671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).