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

C16H15ClN2O — CID 43181580

IUPAC2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile
SMILESCC(Nc1ccc(OCC#N)cc1)c1ccccc1Cl
InChIInChI=1S/C16H15ClN2O/c1-12(15-4-2-3-5-16(15)17)19-13-6-8-14(9-7-13)20-11-10-18/h2-9,12,19H,11H2,1H3
InChIKeyCVUXEJNXCKKULM-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.42
Rot. Bonds5

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

2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile (PubChem CID 43181580) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile
PubChem CID43181580
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile
SMILESCC(Nc1ccc(OCC#N)cc1)c1ccccc1Cl
InChIInChI=1S/C16H15ClN2O/c1-12(15-4-2-3-5-16(15)17)19-13-6-8-14(9-7-13)20-11-10-18/h2-9,12,19H,11H2,1H3
InChIKeyCVUXEJNXCKKULM-UHFFFAOYSA-N
XLogP4.42
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.42
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-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43104190
5-[1-(2-chlorophenyl)ethylamino]pyridine-2-carbonitrile
CID 79840053
2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 65468956
2-[3-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81375367
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile
CID 107705213
2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile
CID 114228123
2-[4-[1-(3-methylpyrazin-2-yl)ethylamino]phenoxy]acetonitrile
CID 102613239
2-[3-[1-(2-fluorophenyl)ethylamino]phenoxy]acetonitrile
CID 43721226
N-[(1R)-1-(2-chlorophenyl)ethyl]pyridin-4-amine
CID 141011393
N-[1-(2-chlorophenyl)ethyl]-3-ethoxyaniline
CID 54864881
2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
CID 28653352

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile (CID 43181580) is 2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile is CC(Nc1ccc(OCC#N)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile?
The InChIKey is CVUXEJNXCKKULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-12(15-4-2-3-5-16(15)17)19-13-6-8-14(9-7-13)20-11-10-18/h2-9,12,19H,11H2,1H3.
What are the key properties of 2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile?
2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile has a molecular weight of 286.76 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43181580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).