3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile

C16H15ClN2O2 — CID 107807786

IUPAC3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
SMILESCOc1ccccc1OCCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H15ClN2O2/c1-20-15-4-2-3-5-16(15)21-9-8-19-14-7-6-12(11-18)10-13(14)17/h2-7,10,19H,8-9H2,1H3
InChIKeyJBVHASICTFESRJ-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.71
Rot. Bonds6

About 3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile

3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile (PubChem CID 107807786) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
PubChem CID107807786
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
SMILESCOc1ccccc1OCCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H15ClN2O2/c1-20-15-4-2-3-5-16(15)21-9-8-19-14-7-6-12(11-18)10-13(14)17/h2-7,10,19H,8-9H2,1H3
InChIKeyJBVHASICTFESRJ-UHFFFAOYSA-N
XLogP3.71
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
CID 106261278
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
4-[[2-(2-methoxyphenoxy)ethylamino]methyl]benzonitrile
CID 60676906
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
N-[2-(2-methoxyphenoxy)ethyl]-2-methylaniline
CID 62570750
4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile
CID 106399082
4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
CID 2985466
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
3-chloro-4-[3-(N-methylanilino)propylamino]benzonitrile
CID 63511053
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
4-[2-(2-methoxy-5-methylanilino)ethoxy]benzonitrile
CID 51248463

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile (CID 107807786) is 3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile is COc1ccccc1OCCNc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile?
The InChIKey is JBVHASICTFESRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-20-15-4-2-3-5-16(15)21-9-8-19-14-7-6-12(11-18)10-13(14)17/h2-7,10,19H,8-9H2,1H3.
What are the key properties of 3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile?
3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile is sourced from PubChem (CID 107807786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).