3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile

C12H15N3 — CID 80562351

IUPAC3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC1CC(N)C1
InChIInChI=1S/C12H15N3/c1-8-2-3-9(7-13)4-12(8)15-11-5-10(14)6-11/h2-4,10-11,15H,5-6,14H2,1H3
InChIKeyLVFGRLCUCGBMMR-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.77
Rot. Bonds2

About 3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile

3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile (PubChem CID 80562351) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile
PubChem CID80562351
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC1CC(N)C1
InChIInChI=1S/C12H15N3/c1-8-2-3-9(7-13)4-12(8)15-11-5-10(14)6-11/h2-4,10-11,15H,5-6,14H2,1H3
InChIKeyLVFGRLCUCGBMMR-UHFFFAOYSA-N
XLogP1.77
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile?
The IUPAC name of 3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile (CID 80562351) is 3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NC1CC(N)C1.
What is the InChIKey of 3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile?
The InChIKey is LVFGRLCUCGBMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-8-2-3-9(7-13)4-12(8)15-11-5-10(14)6-11/h2-4,10-11,15H,5-6,14H2,1H3.
What are the key properties of 3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile?
3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminocyclobutyl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 80562351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).