2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile

C11H13ClN2O2 — CID 61070703

IUPAC2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCOCCO)cc1Cl
InChIInChI=1S/C11H13ClN2O2/c12-11-7-10(2-1-9(11)8-13)14-3-5-16-6-4-15/h1-2,7,14-15H,3-6H2
InChIKeyXMDGEQHUNISLDL-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.63
Rot. Bonds6

About 2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile

2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile (PubChem CID 61070703) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
PubChem CID61070703
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCOCCO)cc1Cl
InChIInChI=1S/C11H13ClN2O2/c12-11-7-10(2-1-9(11)8-13)14-3-5-16-6-4-15/h1-2,7,14-15H,3-6H2
InChIKeyXMDGEQHUNISLDL-UHFFFAOYSA-N
XLogP1.63
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112690472
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
2-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62499274
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
CID 107789333
2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
CID 81093718
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile (CID 61070703) is 2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile is N#Cc1ccc(NCCOCCO)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile?
The InChIKey is XMDGEQHUNISLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c12-11-7-10(2-1-9(11)8-13)14-3-5-16-6-4-15/h1-2,7,14-15H,3-6H2.
What are the key properties of 2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile?
2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile has a molecular weight of 240.69 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile is sourced from PubChem (CID 61070703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).