2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile

C13H17N3O — CID 114628586

IUPAC2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCC1(C)C(O)CC1Nc1ccc(C#N)c(N)c1
InChIInChI=1S/C13H17N3O/c1-13(2)11(6-12(13)17)16-9-4-3-8(7-14)10(15)5-9/h3-5,11-12,16-17H,6,15H2,1-2H3
InChIKeyCVFZMSZIHNQUQW-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.71
Rot. Bonds2

About 2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile

2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile (PubChem CID 114628586) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
PubChem CID114628586
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCC1(C)C(O)CC1Nc1ccc(C#N)c(N)c1
InChIInChI=1S/C13H17N3O/c1-13(2)11(6-12(13)17)16-9-4-3-8(7-14)10(15)5-9/h3-5,11-12,16-17H,6,15H2,1-2H3
InChIKeyCVFZMSZIHNQUQW-UHFFFAOYSA-N
XLogP1.71
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-6-[(6-hydroxy-5-methylhexan-3-yl)amino]benzonitrile
CID 72116880
3-Fluoro-4-[(6-hydroxy-5-methylhexan-3-yl)amino]benzonitrile
CID 72116942
3-Fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile
CID 72120748
3-fluoro-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]benzonitrile
CID 95623523
2-fluoro-6-[[(3S)-1-hydroxy-4-methylpentan-3-yl]amino]benzonitrile
CID 97574540
4-(4-Hydroxypentan-2-ylamino)benzonitrile
CID 104107153
5-Fluoro-2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 112634235
4-[[1-(Hydroxymethyl)cyclobutyl]methylamino]benzonitrile
CID 117572173
3-Fluoro-4-[(2-hydroxy-3,3-dimethylbutyl)amino]benzonitrile
CID 56788544
2-Fluoro-6-[(1-hydroxy-4-methylpentan-2-yl)amino]benzonitrile
CID 60276011
3-Fluoro-4-[(1-hydroxy-4-methylpentan-2-yl)amino]benzonitrile
CID 61246150
5-Fluoro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]benzonitrile
CID 63674292

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The IUPAC name of 2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile (CID 114628586) is 2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The canonical SMILES for 2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile is CC1(C)C(O)CC1Nc1ccc(C#N)c(N)c1.
What is the InChIKey of 2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The InChIKey is CVFZMSZIHNQUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(2)11(6-12(13)17)16-9-4-3-8(7-14)10(15)5-9/h3-5,11-12,16-17H,6,15H2,1-2H3.
What are the key properties of 2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile is sourced from PubChem (CID 114628586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).