4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile

C13H15ClN2O — CID 106399082

IUPAC4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile
SMILESC=CCCOCCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H15ClN2O/c1-2-3-7-17-8-6-16-13-5-4-11(10-15)9-12(13)14/h2,4-5,9,16H,1,3,6-8H2
InChIKeyBMZQGOGRUFNHPA-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.22
Rot. Bonds7

About 4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile

4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile (PubChem CID 106399082) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile
PubChem CID106399082
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile
SMILESC=CCCOCCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H15ClN2O/c1-2-3-7-17-8-6-16-13-5-4-11(10-15)9-12(13)14/h2,4-5,9,16H,1,3,6-8H2
InChIKeyBMZQGOGRUFNHPA-UHFFFAOYSA-N
XLogP3.22
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile
CID 107807535
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
3-chloro-4-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107807786
2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide
CID 106392608
3-chloro-4-(pent-4-ynylamino)benzonitrile
CID 103878417
3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile
CID 107807876
5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide
CID 106394307
3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
CID 63511428
4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
CID 114139100
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
CID 106261278
3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 55181973
3-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62104657

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile?
The IUPAC name of 4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile (CID 106399082) is 4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile?
The canonical SMILES for 4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile is C=CCCOCCNc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile?
The InChIKey is BMZQGOGRUFNHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-2-3-7-17-8-6-16-13-5-4-11(10-15)9-12(13)14/h2,4-5,9,16H,1,3,6-8H2.
What are the key properties of 4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile?
4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile has a molecular weight of 250.73 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile is sourced from PubChem (CID 106399082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).