2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile

C14H16BrN3O — CID 13355657

IUPAC2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile
SMILESN#Cc1cc(C(=O)CNC2CCCC2)cc(Br)c1N
InChIInChI=1S/C14H16BrN3O/c15-12-6-9(5-10(7-16)14(12)17)13(19)8-18-11-3-1-2-4-11/h5-6,11,18H,1-4,8,17H2
InChIKeyXCKRMVJAMWPALS-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.62
Rot. Bonds4

About 2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile

2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile (PubChem CID 13355657) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile.

Molecular Properties

Compound Name2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile
PubChem CID13355657
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile
SMILESN#Cc1cc(C(=O)CNC2CCCC2)cc(Br)c1N
InChIInChI=1S/C14H16BrN3O/c15-12-6-9(5-10(7-16)14(12)17)13(19)8-18-11-3-1-2-4-11/h5-6,11,18H,1-4,8,17H2
InChIKeyXCKRMVJAMWPALS-UHFFFAOYSA-N
XLogP2.62
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.62
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-(cyclobutylamino)acetyl]benzonitrile;hydrochloride
CID 22765844
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-(4-amino-3,5-dibromophenyl)-2-(methylamino)ethanone
CID 21109899
N-(2-cyano-4-fluorophenyl)-2-(cyclopentylamino)acetamide
CID 82015810
2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 82102039
N-(3-chloro-4-cyanophenyl)-2-(cyclooctylamino)acetamide
CID 9265066
1-(3-cyclobutylphenyl)-2-(cyclopentylamino)ethanone
CID 114607490
2-(cyclopentylamino)-1-(4-fluoro-3-methylphenyl)ethanone
CID 82116606
1-(4-tert-butylphenyl)-2-(cycloheptylamino)ethanone
CID 82101744

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile?
The IUPAC name of 2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile (CID 13355657) is 2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile.
What is the SMILES notation for 2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile?
The canonical SMILES for 2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile is N#Cc1cc(C(=O)CNC2CCCC2)cc(Br)c1N.
What is the InChIKey of 2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile?
The InChIKey is XCKRMVJAMWPALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-12-6-9(5-10(7-16)14(12)17)13(19)8-18-11-3-1-2-4-11/h5-6,11,18H,1-4,8,17H2.
What are the key properties of 2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile?
2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile has a molecular weight of 322.21 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-5-[2-(cyclopentylamino)acetyl]benzonitrile is sourced from PubChem (CID 13355657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).