4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile

C17H17FN2O — CID 106787283

IUPAC4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNC(C)c2cccc(F)c2)ccc1C#N
InChIInChI=1S/C17H17FN2O/c1-12(14-4-3-5-16(18)9-14)20-11-13-6-7-15(10-19)17(8-13)21-2/h3-9,12,20H,11H2,1-2H3
InChIKeyBUPCPXLJUXBJPE-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.56
Rot. Bonds5

About 4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile

4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile (PubChem CID 106787283) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile
PubChem CID106787283
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNC(C)c2cccc(F)c2)ccc1C#N
InChIInChI=1S/C17H17FN2O/c1-12(14-4-3-5-16(18)9-14)20-11-13-6-7-15(10-19)17(8-13)21-2/h3-9,12,20H,11H2,1-2H3
InChIKeyBUPCPXLJUXBJPE-UHFFFAOYSA-N
XLogP3.56
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43233112
2-methoxy-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787758
2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787757
5-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 28682658
2-methoxy-4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 106787755
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28682654
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238
2-methoxy-5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 79032872
methyl 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoate
CID 28682924
2-[3-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81352016
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43182676

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile (CID 106787283) is 4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile is COc1cc(CNC(C)c2cccc(F)c2)ccc1C#N.
What is the InChIKey of 4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is BUPCPXLJUXBJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12(14-4-3-5-16(18)9-14)20-11-13-6-7-15(10-19)17(8-13)21-2/h3-9,12,20H,11H2,1-2H3.
What are the key properties of 4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile?
4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).