2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride

C13H16ClN3O — CID 22765844

IUPAC2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(C(=O)CNC2CCC2)ccc1N
InChIInChI=1S/C13H15N3O.ClH/c14-7-10-6-9(4-5-12(10)15)13(17)8-16-11-2-1-3-11;/h4-6,11,16H,1-3,8,15H2;1H
InChIKeyOPLWSNOSOCSWSJ-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.89
Rot. Bonds4

About 2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride

2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride (PubChem CID 22765844) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride
PubChem CID22765844
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(C(=O)CNC2CCC2)ccc1N
InChIInChI=1S/C13H15N3O.ClH/c14-7-10-6-9(4-5-12(10)15)13(17)8-16-11-2-1-3-11;/h4-6,11,16H,1-3,8,15H2;1H
InChIKeyOPLWSNOSOCSWSJ-UHFFFAOYSA-N
XLogP1.89
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.89
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-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile
CID 13355676
2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride
CID 141379543
2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile
CID 13355657
1-(4-aminophenyl)-2-(cyclopentylamino)ethanone
CID 82258201
1-(4-aminophenyl)-2-(cyclohexylamino)ethanone
CID 82258202
2-(cyclooctylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82101392
1-(3-amino-4-ethoxyphenyl)-2-(cyclopropylamino)ethanone
CID 82258597
2-amino-5-(3-bromopropanoyl)benzonitrile
CID 118802019
2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 82102039
2-(cyclopentylamino)-1-(4-fluoro-3-methylphenyl)ethanone
CID 82116606
1-(3-cyclobutylphenyl)-2-(cyclopentylamino)ethanone
CID 114607490
2-(cyclopentylamino)-1-(4-cyclopropyloxyphenyl)ethanone
CID 114520577

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride?
The IUPAC name of 2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride (CID 22765844) is 2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride is Cl.N#Cc1cc(C(=O)CNC2CCC2)ccc1N.
What is the InChIKey of 2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride?
The InChIKey is OPLWSNOSOCSWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O.ClH/c14-7-10-6-9(4-5-12(10)15)13(17)8-16-11-2-1-3-11;/h4-6,11,16H,1-3,8,15H2;1H.
What are the key properties of 2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride?
2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride has a molecular weight of 265.74 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(cyclobutylamino)acetyl]benzonitrile;hydrochloride is sourced from PubChem (CID 22765844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).