2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile

C13H17ClN2O — CID 112690472

IUPAC2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
SMILESCC(C)(C)OCCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-13(2,3)17-7-6-16-11-5-4-10(9-15)12(14)8-11/h4-5,8,16H,6-7H2,1-3H3
InChIKeyARFGBOMAWKSCDW-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.44
Rot. Bonds4

About 2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile

2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile (PubChem CID 112690472) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
PubChem CID112690472
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
SMILESCC(C)(C)OCCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-13(2,3)17-7-6-16-11-5-4-10(9-15)12(14)8-11/h4-5,8,16H,6-7H2,1-3H3
InChIKeyARFGBOMAWKSCDW-UHFFFAOYSA-N
XLogP3.44
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112736065
2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 61070703
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
CID 81093718
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 62944344
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile (CID 112690472) is 2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile is CC(C)(C)OCCNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile?
The InChIKey is ARFGBOMAWKSCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-13(2,3)17-7-6-16-11-5-4-10(9-15)12(14)8-11/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile?
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile has a molecular weight of 252.74 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile is sourced from PubChem (CID 112690472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).