2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile

C18H20N2O2 — CID 84816788

IUPAC2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile
SMILESCCOc1ccc(C(C#N)NCc2ccccc2)cc1OC
InChIInChI=1S/C18H20N2O2/c1-3-22-17-10-9-15(11-18(17)21-2)16(12-19)20-13-14-7-5-4-6-8-14/h4-11,16,20H,3,13H2,1-2H3
InChIKeyNFIMYLYYKHIOBI-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.45
Rot. Bonds7

About 2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile

2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile (PubChem CID 84816788) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile
PubChem CID84816788
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile
SMILESCCOc1ccc(C(C#N)NCc2ccccc2)cc1OC
InChIInChI=1S/C18H20N2O2/c1-3-22-17-10-9-15(11-18(17)21-2)16(12-19)20-13-14-7-5-4-6-8-14/h4-11,16,20H,3,13H2,1-2H3
InChIKeyNFIMYLYYKHIOBI-UHFFFAOYSA-N
XLogP3.45
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(benzylamino)-2-phenylacetonitrile
CID 10619409
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
CID 84817434
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylpropan-1-amine
CID 54848825
(2S)-2-(benzylamino)-2-(4-chlorophenyl)acetonitrile
CID 10716423
2-(3-methoxy-4-propoxyphenyl)-2-(propan-2-ylamino)acetonitrile
CID 84816623
2-(benzylamino)-2-(3-fluorophenyl)acetonitrile
CID 10823953
1-(3-methoxy-4-phenylmethoxyphenyl)-N-propylpropan-1-amine
CID 133207496
(1S,2R)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-3-phenylpropan-2-ol
CID 171270282
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463346
3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 3466163
2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile
CID 62541333

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile (CID 84816788) is 2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile is CCOc1ccc(C(C#N)NCc2ccccc2)cc1OC.
What is the InChIKey of 2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile?
The InChIKey is NFIMYLYYKHIOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-3-22-17-10-9-15(11-18(17)21-2)16(12-19)20-13-14-7-5-4-6-8-14/h4-11,16,20H,3,13H2,1-2H3.
What are the key properties of 2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile?
2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 84816788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).