4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile

C17H17FN2O — CID 107699998

IUPAC4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(F)cc1CCN
InChIInChI=1S/C17H17FN2O/c1-12-8-13(10-20)2-3-15(12)11-21-17-5-4-16(18)9-14(17)6-7-19/h2-5,8-9H,6-7,11,19H2,1H3
InChIKeyYAYOBBPFIPDAJV-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.09
Rot. Bonds5

About 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile

4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile (PubChem CID 107699998) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
PubChem CID107699998
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(F)cc1CCN
InChIInChI=1S/C17H17FN2O/c1-12-8-13(10-20)2-3-15(12)11-21-17-5-4-16(18)9-14(17)6-7-19/h2-5,8-9H,6-7,11,19H2,1H3
InChIKeyYAYOBBPFIPDAJV-UHFFFAOYSA-N
XLogP3.09
TPSA59.04 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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107700296
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
2-[2-[(2,5-difluorophenyl)methoxy]-5-fluorophenyl]ethanamine
CID 107700281
2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906833
3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107655617
4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile
CID 114479461
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 114345639
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
2-[5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]ethanamine
CID 107700392
2-[4-[(4-fluoro-2-methylphenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 114348469

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile (CID 107699998) is 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccc(F)cc1CCN.
What is the InChIKey of 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is YAYOBBPFIPDAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12-8-13(10-20)2-3-15(12)11-21-17-5-4-16(18)9-14(17)6-7-19/h2-5,8-9H,6-7,11,19H2,1H3.
What are the key properties of 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile?
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 107699998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).