2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile

C18H20N2O2 — CID 84817244

IUPAC2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
SMILESCCOc1cccc(C(C#N)NC(C)c2ccccc2)c1O
InChIInChI=1S/C18H20N2O2/c1-3-22-17-11-7-10-15(18(17)21)16(12-19)20-13(2)14-8-5-4-6-9-14/h4-11,13,16,20-21H,3H2,1-2H3
InChIKeySUUNUWQSGHFVMI-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.71
Rot. Bonds6

About 2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile

2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile (PubChem CID 84817244) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
PubChem CID84817244
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
SMILESCCOc1cccc(C(C#N)NC(C)c2ccccc2)c1O
InChIInChI=1S/C18H20N2O2/c1-3-22-17-11-7-10-15(18(17)21)16(12-19)20-13(2)14-8-5-4-6-9-14/h4-11,13,16,20-21H,3H2,1-2H3
InChIKeySUUNUWQSGHFVMI-UHFFFAOYSA-N
XLogP3.71
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817235
2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid
CID 84816458
2-ethoxy-6-[(1-phenylethylamino)methyl]phenol
CID 43189900
(2R)-2-(2-bromophenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile
CID 10545906
2-ethoxy-6-[(1R)-1-hydroxyethyl]phenol
CID 130649136
2-ethoxy-6-[(1S)-1-hydroxyethyl]phenol
CID 130740621
2-(2-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 43114978
(1S)-1-(3-chlorophenyl)-N-[1-(2-ethoxyphenyl)ethyl]ethanamine
CID 81361944
(1S)-1-(3-bromophenyl)-N-[1-(2-ethoxyphenyl)ethyl]ethanamine
CID 81381142
2-[(1R)-1-aminopropyl]-6-ethoxyphenol;hydrochloride
CID 171216004
2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile
CID 84757359
(1R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-1-phenylethanamine
CID 13234523

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile?
The IUPAC name of 2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile (CID 84817244) is 2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile.
What is the SMILES notation for 2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile?
The canonical SMILES for 2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile is CCOc1cccc(C(C#N)NC(C)c2ccccc2)c1O.
What is the InChIKey of 2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile?
The InChIKey is SUUNUWQSGHFVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-3-22-17-11-7-10-15(18(17)21)16(12-19)20-13(2)14-8-5-4-6-9-14/h4-11,13,16,20-21H,3H2,1-2H3.
What are the key properties of 2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile?
2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile is sourced from PubChem (CID 84817244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).