2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile

C16H21N3O2 — CID 66746002

IUPAC2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
SMILESCCCC(=O)N1CCC[C@H]1COc1cccc(N)c1C#N
InChIInChI=1S/C16H21N3O2/c1-2-5-16(20)19-9-4-6-12(19)11-21-15-8-3-7-14(18)13(15)10-17/h3,7-8,12H,2,4-6,9,11,18H2,1H3/t12-/m0/s1
InChIKeyMICGGQXOBVQHEF-LBPRGKRZSA-N
MW287.36 g/mol
LogP2.31
Rot. Bonds5

About 2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile

2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile (PubChem CID 66746002) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
PubChem CID66746002
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
SMILESCCCC(=O)N1CCC[C@H]1COc1cccc(N)c1C#N
InChIInChI=1S/C16H21N3O2/c1-2-5-16(20)19-9-4-6-12(19)11-21-15-8-3-7-14(18)13(15)10-17/h3,7-8,12H,2,4-6,9,11,18H2,1H3/t12-/m0/s1
InChIKeyMICGGQXOBVQHEF-LBPRGKRZSA-N
XLogP2.31
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile
CID 66746408
2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
CID 90039462
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
CID 90038922
4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid
CID 66746354
2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile
CID 66747524
2-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-N-ethylpiperidine-1-carboxamide
CID 86714295
1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 123629594
(2-ethoxy-2-oxoethyl) 2-(naphthalen-1-yloxymethyl)pyrrolidine-1-carboxylate
CID 151717163
1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 63083979
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
3-(2-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)propan-1-one
CID 54885747

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile?
The IUPAC name of 2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile (CID 66746002) is 2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile?
The canonical SMILES for 2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile is CCCC(=O)N1CCC[C@H]1COc1cccc(N)c1C#N.
What is the InChIKey of 2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile?
The InChIKey is MICGGQXOBVQHEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-5-16(20)19-9-4-6-12(19)11-21-15-8-3-7-14(18)13(15)10-17/h3,7-8,12H,2,4-6,9,11,18H2,1H3/t12-/m0/s1.
What are the key properties of 2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile?
2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile has a molecular weight of 287.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 66746002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).