3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile

C16H16N2O2 — CID 103567459

IUPAC3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(N)c2ccccc2)c1
InChIInChI=1S/C16H16N2O2/c1-19-14-7-12(10-17)8-15(9-14)20-11-16(18)13-5-3-2-4-6-13/h2-9,16H,11,18H2,1H3
InChIKeyAZXSJMAVDKLCLA-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.65
Rot. Bonds5

About 3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile

3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile (PubChem CID 103567459) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile
PubChem CID103567459
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(N)c2ccccc2)c1
InChIInChI=1S/C16H16N2O2/c1-19-14-7-12(10-17)8-15(9-14)20-11-16(18)13-5-3-2-4-6-13/h2-9,16H,11,18H2,1H3
InChIKeyAZXSJMAVDKLCLA-UHFFFAOYSA-N
XLogP2.65
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
(1S)-2-phenoxy-1-phenylethanamine;hydrochloride
CID 131882540
2-(3-ethoxyphenoxy)-1-phenylethanamine
CID 62335579
2-(4-bromophenoxy)-1-phenylethanamine
CID 63771219
2-(3,5-dimethylphenoxy)-1-(4-methoxyphenyl)ethanamine
CID 16793482
2-(3,4-dimethylphenoxy)-1-phenylethanamine
CID 16786157
2-(3-ethoxyphenoxy)-1-(3-methoxyphenyl)ethanamine
CID 62336890
2-(4-ethoxyphenoxy)-1-(3-methoxyphenyl)ethanamine
CID 16791340
2-(3,4-dimethylphenoxy)-1-phenylethanamine;hydrochloride
CID 162339872
(1R)-2-methoxy-1-phenylethanamine
CID 11019045
2-(3-tert-butylphenoxy)-1-phenylethanamine
CID 43351796
2-(3-ethylphenoxy)-1-phenylethanamine
CID 43211626

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile?
The IUPAC name of 3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile (CID 103567459) is 3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile.
What is the SMILES notation for 3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile?
The canonical SMILES for 3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile is COc1cc(C#N)cc(OCC(N)c2ccccc2)c1.
What is the InChIKey of 3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile?
The InChIKey is AZXSJMAVDKLCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-19-14-7-12(10-17)8-15(9-14)20-11-16(18)13-5-3-2-4-6-13/h2-9,16H,11,18H2,1H3.
What are the key properties of 3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile?
3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile is sourced from PubChem (CID 103567459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).