2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile

C17H18N2O2 — CID 60871975

IUPAC2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
SMILESCCOc1cccc(CNc2ccc(OCC#N)cc2)c1
InChIInChI=1S/C17H18N2O2/c1-2-20-17-5-3-4-14(12-17)13-19-15-6-8-16(9-7-15)21-11-10-18/h3-9,12,19H,2,11,13H2,1H3
InChIKeyLPOSUNNMASNEQC-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.60
Rot. Bonds7

About 2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile

2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile (PubChem CID 60871975) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
PubChem CID60871975
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
SMILESCCOc1cccc(CNc2ccc(OCC#N)cc2)c1
InChIInChI=1S/C17H18N2O2/c1-2-20-17-5-3-4-14(12-17)13-19-15-6-8-16(9-7-15)21-11-10-18/h3-9,12,19H,2,11,13H2,1H3
InChIKeyLPOSUNNMASNEQC-UHFFFAOYSA-N
XLogP3.60
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
4-ethoxy-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126128892
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
4-ethoxy-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126125748
5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316098
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile (CID 60871975) is 2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile is CCOc1cccc(CNc2ccc(OCC#N)cc2)c1.
What is the InChIKey of 2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is LPOSUNNMASNEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-20-17-5-3-4-14(12-17)13-19-15-6-8-16(9-7-15)21-11-10-18/h3-9,12,19H,2,11,13H2,1H3.
What are the key properties of 2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile?
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 60871975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).