2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile

C12H15N3O — CID 103355170

IUPAC2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1(O)CCN(c2cccc(C#N)c2N)C1
InChIInChI=1S/C12H15N3O/c1-12(16)5-6-15(8-12)10-4-2-3-9(7-13)11(10)14/h2-4,16H,5-6,8,14H2,1H3
InChIKeyJVOQKWDFQVYINR-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.10
Rot. Bonds1

About 2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile

2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile (PubChem CID 103355170) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
PubChem CID103355170
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1(O)CCN(c2cccc(C#N)c2N)C1
InChIInChI=1S/C12H15N3O/c1-12(16)5-6-15(8-12)10-4-2-3-9(7-13)11(10)14/h2-4,16H,5-6,8,14H2,1H3
InChIKeyJVOQKWDFQVYINR-UHFFFAOYSA-N
XLogP1.10
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.10
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

2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 104716925
2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
CID 81115628
2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103356079
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 114063819
2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile
CID 113444673
2-amino-3-(4-ethylpiperidin-1-yl)benzonitrile
CID 104716432
1-(2-amino-3-methoxyphenyl)-4-methylpiperidin-4-ol
CID 113392759
2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile
CID 104716729
2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)aniline
CID 104834721
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 104716737
2-amino-3-(4-hydroxy-4-methylpiperidin-1-yl)benzenesulfonamide
CID 112675007

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile (CID 103355170) is 2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile is CC1(O)CCN(c2cccc(C#N)c2N)C1.
What is the InChIKey of 2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The InChIKey is JVOQKWDFQVYINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12(16)5-6-15(8-12)10-4-2-3-9(7-13)11(10)14/h2-4,16H,5-6,8,14H2,1H3.
What are the key properties of 2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 103355170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).