3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile

C16H16N2O — CID 55190628

IUPAC3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
SMILESC[C@H](N)c1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C16H16N2O/c1-12(18)15-6-3-7-16(9-15)19-11-14-5-2-4-13(8-14)10-17/h2-9,12H,11,18H2,1H3/t12-/m0/s1
InChIKeyOZXYUCMQZDTULF-LBPRGKRZSA-N
MW252.32 g/mol
LogP3.16
Rot. Bonds4

About 3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile

3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile (PubChem CID 55190628) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
PubChem CID55190628
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
SMILESC[C@H](N)c1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C16H16N2O/c1-12(18)15-6-3-7-16(9-15)19-11-14-5-2-4-13(8-14)10-17/h2-9,12H,11,18H2,1H3/t12-/m0/s1
InChIKeyOZXYUCMQZDTULF-LBPRGKRZSA-N
XLogP3.16
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(1-aminoethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63887242
(1R)-1-[3-[(3-methylphenyl)methoxy]phenyl]ethanamine
CID 30123362
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-fluorobenzonitrile
CID 60879391
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 60878074
5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107879536
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102663637
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
(1R)-1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 29016755
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile (CID 55190628) is 3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile is C[C@H](N)c1cccc(OCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile?
The InChIKey is OZXYUCMQZDTULF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O/c1-12(18)15-6-3-7-16(9-15)19-11-14-5-2-4-13(8-14)10-17/h2-9,12H,11,18H2,1H3/t12-/m0/s1.
What are the key properties of 3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile?
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 55190628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).