2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile

C13H17N3O — CID 114465249

IUPAC2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
SMILESC=C(C)COCCNc1ccc(N)c(C#N)c1
InChIInChI=1S/C13H17N3O/c1-10(2)9-17-6-5-16-12-3-4-13(15)11(7-12)8-14/h3-4,7,16H,1,5-6,9,15H2,2H3
InChIKeyHRWFUUNOUSDJLK-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.15
Rot. Bonds6

About 2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile

2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile (PubChem CID 114465249) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
PubChem CID114465249
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
SMILESC=C(C)COCCNc1ccc(N)c(C#N)c1
InChIInChI=1S/C13H17N3O/c1-10(2)9-17-6-5-16-12-3-4-13(15)11(7-12)8-14/h3-4,7,16H,1,5-6,9,15H2,2H3
InChIKeyHRWFUUNOUSDJLK-UHFFFAOYSA-N
XLogP2.15
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,4-diamine
CID 114465365
2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831
2-amino-4-[2-(2-methylprop-2-enoxy)ethylamino]benzenesulfonamide
CID 114465302
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
CID 113258178
2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 115698517
2-amino-5-(4-hydroxypentylamino)benzonitrile
CID 106119857
2-(4-amino-3-cyanoanilino)ethylurea
CID 83115999
2-amino-5-(4-methylpentylamino)benzonitrile
CID 115499455
2-amino-5-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 115498963
5-(4-amino-3-cyanoanilino)pentanamide
CID 106234240
2-amino-5-(3-phenylpropylamino)benzonitrile
CID 115499167

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile?
The IUPAC name of 2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile (CID 114465249) is 2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile.
What is the SMILES notation for 2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile?
The canonical SMILES for 2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile is C=C(C)COCCNc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile?
The InChIKey is HRWFUUNOUSDJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(2)9-17-6-5-16-12-3-4-13(15)11(7-12)8-14/h3-4,7,16H,1,5-6,9,15H2,2H3.
What are the key properties of 2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile?
2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile is sourced from PubChem (CID 114465249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).