5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile

C12H16N2O2 — CID 79359461

IUPAC5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
SMILESCC(C)(O)CCOc1ccc(N)cc1C#N
InChIInChI=1S/C12H16N2O2/c1-12(2,15)5-6-16-11-4-3-10(14)7-9(11)8-13/h3-4,7,15H,5-6,14H2,1-2H3
InChIKeyZFSRINGYAPZUEW-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.68
Rot. Bonds4

About 5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile

5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile (PubChem CID 79359461) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
PubChem CID79359461
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
SMILESCC(C)(O)CCOc1ccc(N)cc1C#N
InChIInChI=1S/C12H16N2O2/c1-12(2,15)5-6-16-11-4-3-10(14)7-9(11)8-13/h3-4,7,15H,5-6,14H2,1-2H3
InChIKeyZFSRINGYAPZUEW-UHFFFAOYSA-N
XLogP1.68
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
5-amino-2-(5-hydroxypentoxy)benzonitrile
CID 62227075
5-amino-2-(3-cyanopropoxy)benzonitrile
CID 61267359
5-amino-2-(3-fluoropropoxy)benzonitrile
CID 81107247
3-(4-amino-2-cyanophenoxy)-N-ethylpropanamide
CID 55061966
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649
3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide
CID 62623218
2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
4-(2-amino-4-chlorophenoxy)-2-methylbutan-2-ol
CID 79360783
4-amino-2-(2-hydroxypropan-2-yl)benzonitrile
CID 142587216
5-amino-2-(pyrimidin-2-ylmethoxy)benzonitrile
CID 55108435
4-(2-amino-4-methoxyphenoxy)-2-methylbutan-2-ol
CID 79360631

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile?
The IUPAC name of 5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile (CID 79359461) is 5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile is CC(C)(O)CCOc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile?
The InChIKey is ZFSRINGYAPZUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-12(2,15)5-6-16-11-4-3-10(14)7-9(11)8-13/h3-4,7,15H,5-6,14H2,1-2H3.
What are the key properties of 5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile?
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile has a molecular weight of 220.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile is sourced from PubChem (CID 79359461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).