2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile

C16H16N2O — CID 79170371

IUPAC2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile
SMILESCC(N)c1cccc(Oc2ccc(CC#N)cc2)c1
InChIInChI=1S/C16H16N2O/c1-12(18)14-3-2-4-16(11-14)19-15-7-5-13(6-8-15)9-10-17/h2-8,11-12H,9,18H2,1H3
InChIKeyGEUOLAOBDKXNHR-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.56
Rot. Bonds4

About 2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile

2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile (PubChem CID 79170371) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile
PubChem CID79170371
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile
SMILESCC(N)c1cccc(Oc2ccc(CC#N)cc2)c1
InChIInChI=1S/C16H16N2O/c1-12(18)14-3-2-4-16(11-14)19-15-7-5-13(6-8-15)9-10-17/h2-8,11-12H,9,18H2,1H3
InChIKeyGEUOLAOBDKXNHR-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-methoxyphenoxy)phenyl]ethanamine
CID 79016052
1-[3-(4-butan-2-ylphenoxy)phenyl]ethanamine
CID 107665344
(1R)-1-[4-(3-propan-2-ylphenoxy)phenyl]ethanamine
CID 29276487
1-[4-(3-propan-2-ylphenoxy)phenyl]ethanamine
CID 43102412
2-[4-[2-(1-aminoethyl)-3-fluorophenoxy]phenyl]acetonitrile
CID 43189143
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
2-[4-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]oxy]phenyl]acetonitrile
CID 83126884
(3R)-3-amino-3-(3-phenoxyphenyl)propanenitrile
CID 171260327
1-[3-[(4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 60879205
1-[3-(4-chloro-3-fluorophenoxy)phenyl]ethanamine
CID 82716269
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
2-[3-(4-methoxyphenoxy)phenyl]propanenitrile
CID 165348028

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile (CID 79170371) is 2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile is CC(N)c1cccc(Oc2ccc(CC#N)cc2)c1.
What is the InChIKey of 2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile?
The InChIKey is GEUOLAOBDKXNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-12(18)14-3-2-4-16(11-14)19-15-7-5-13(6-8-15)9-10-17/h2-8,11-12H,9,18H2,1H3.
What are the key properties of 2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile?
2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile is sourced from PubChem (CID 79170371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).