4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile

C16H15ClN2O — CID 102663637

IUPAC4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
SMILESCC(N)c1cccc(OCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-11(19)13-3-2-4-15(8-13)20-10-14-6-5-12(9-18)7-16(14)17/h2-8,11H,10,19H2,1H3
InChIKeyOADCZRYXICKOPI-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.81
Rot. Bonds4

About 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile

4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile (PubChem CID 102663637) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
PubChem CID102663637
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
SMILESCC(N)c1cccc(OCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-11(19)13-3-2-4-15(8-13)20-10-14-6-5-12(9-18)7-16(14)17/h2-8,11H,10,19H2,1H3
InChIKeyOADCZRYXICKOPI-UHFFFAOYSA-N
XLogP3.81
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile
CID 60879391
3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
(1R)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanamine
CID 63368526
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile
CID 102665903
3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 102665908
3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile
CID 67990848
4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930193
(1R)-1-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanamine
CID 102615235
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile (CID 102663637) is 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile is CC(N)c1cccc(OCc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile?
The InChIKey is OADCZRYXICKOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-11(19)13-3-2-4-15(8-13)20-10-14-6-5-12(9-18)7-16(14)17/h2-8,11H,10,19H2,1H3.
What are the key properties of 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile?
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102663637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).