2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile

C17H23N3O2 — CID 66746408

IUPAC2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile
SMILESCC(C)(C)C(=O)N1CCC[C@@H]1COc1cccc(N)c1C#N
InChIInChI=1S/C17H23N3O2/c1-17(2,3)16(21)20-9-5-6-12(20)11-22-15-8-4-7-14(19)13(15)10-18/h4,7-8,12H,5-6,9,11,19H2,1-3H3/t12-/m1/s1
InChIKeyIQKVUXPFKARQRU-GFCCVEGCSA-N
MW301.39 g/mol
LogP2.56
Rot. Bonds3

About 2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile

2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile (PubChem CID 66746408) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile
PubChem CID66746408
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile
SMILESCC(C)(C)C(=O)N1CCC[C@@H]1COc1cccc(N)c1C#N
InChIInChI=1S/C17H23N3O2/c1-17(2,3)16(21)20-9-5-6-12(20)11-22-15-8-4-7-14(19)13(15)10-18/h4,7-8,12H,5-6,9,11,19H2,1-3H3/t12-/m1/s1
InChIKeyIQKVUXPFKARQRU-GFCCVEGCSA-N
XLogP2.56
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
CID 66746002
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile
CID 66747524
2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 142714482
4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid
CID 66746354
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
CID 90038922
2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
CID 90039462
2-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-N-ethylpiperidine-1-carboxamide
CID 86714295
tert-butyl 2-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 156862698
tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 175351411
1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 123629594

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile?
The IUPAC name of 2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile (CID 66746408) is 2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile?
The canonical SMILES for 2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile is CC(C)(C)C(=O)N1CCC[C@@H]1COc1cccc(N)c1C#N.
What is the InChIKey of 2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile?
The InChIKey is IQKVUXPFKARQRU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)16(21)20-9-5-6-12(20)11-22-15-8-4-7-14(19)13(15)10-18/h4,7-8,12H,5-6,9,11,19H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile?
2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile has a molecular weight of 301.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 66746408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).