2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile

C13H19N3O — CID 3027547

IUPAC2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile
SMILESCC(C)(C)NCC(O)c1ccc(N)c(C#N)c1
InChIInChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3
InChIKeyYKKQAXQGZIBJFS-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.56
Rot. Bonds3

About 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile

2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile (PubChem CID 3027547) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile
PubChem CID3027547
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile
SMILESCC(C)(C)NCC(O)c1ccc(N)c(C#N)c1
InChIInChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3
InChIKeyYKKQAXQGZIBJFS-UHFFFAOYSA-N
XLogP1.56
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile (CID 3027547) is 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile is CC(C)(C)NCC(O)c1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile?
The InChIKey is YKKQAXQGZIBJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3.
What are the key properties of 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile?
2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 3027547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).