2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile

C17H18N2O — CID 43203276

IUPAC2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
SMILESCc1ccc(C(C)Nc2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C17H18N2O/c1-13-3-5-15(6-4-13)14(2)19-16-7-9-17(10-8-16)20-12-11-18/h3-10,14,19H,12H2,1-2H3
InChIKeyCUDRQGRBVDDYDL-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.07
Rot. Bonds5

About 2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile

2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile (PubChem CID 43203276) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
PubChem CID43203276
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
SMILESCc1ccc(C(C)Nc2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C17H18N2O/c1-13-3-5-15(6-4-13)14(2)19-16-7-9-17(10-8-16)20-12-11-18/h3-10,14,19H,12H2,1-2H3
InChIKeyCUDRQGRBVDDYDL-UHFFFAOYSA-N
XLogP4.07
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile
CID 107705213
2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43104190
2-[4-[1-(3-methylpyrazin-2-yl)ethylamino]phenoxy]acetonitrile
CID 102613239
2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile
CID 43784671
2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 65468956
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43181580
2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile
CID 103922081
2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
CID 28653352
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
4-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 43093665
2-[4-[1-(2,4-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 43758671

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile (CID 43203276) is 2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile is Cc1ccc(C(C)Nc2ccc(OCC#N)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile?
The InChIKey is CUDRQGRBVDDYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-3-5-15(6-4-13)14(2)19-16-7-9-17(10-8-16)20-12-11-18/h3-10,14,19H,12H2,1-2H3.
What are the key properties of 2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile?
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile has a molecular weight of 266.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43203276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).