5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile

C13H17N3 — CID 62862519

IUPAC5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile
SMILESCN(CC1CCC1)c1ccc(N)cc1C#N
InChIInChI=1S/C13H17N3/c1-16(9-10-3-2-4-10)13-6-5-12(15)7-11(13)8-14/h5-7,10H,2-4,9,15H2,1H3
InChIKeyLKZYLYRUNXFSIT-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.38
Rot. Bonds3

About 5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile

5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile (PubChem CID 62862519) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile
PubChem CID62862519
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile
SMILESCN(CC1CCC1)c1ccc(N)cc1C#N
InChIInChI=1S/C13H17N3/c1-16(9-10-3-2-4-10)13-6-5-12(15)7-11(13)8-14/h5-7,10H,2-4,9,15H2,1H3
InChIKeyLKZYLYRUNXFSIT-UHFFFAOYSA-N
XLogP2.38
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile (CID 62862519) is 5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile is CN(CC1CCC1)c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile?
The InChIKey is LKZYLYRUNXFSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-16(9-10-3-2-4-10)13-6-5-12(15)7-11(13)8-14/h5-7,10H,2-4,9,15H2,1H3.
What are the key properties of 5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile?
5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 62862519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).