4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile

C11H13N3 — CID 171644814

IUPAC4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile
SMILES[H]/N=C/c1cc(C#N)c(C(C)C)cc1N
InChIInChI=1S/C11H13N3/c1-7(2)10-4-11(14)9(6-13)3-8(10)5-12/h3-4,6-7,13H,14H2,1-2H3/b13-6+
InChIKeyRSDVABAZPGUPJE-AWNIVKPZSA-N
MW187.25 g/mol
LogP2.26
Rot. Bonds2

About 4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile

4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile (PubChem CID 171644814) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile
PubChem CID171644814
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile
SMILES[H]/N=C/c1cc(C#N)c(C(C)C)cc1N
InChIInChI=1S/C11H13N3/c1-7(2)10-4-11(14)9(6-13)3-8(10)5-12/h3-4,6-7,13H,14H2,1-2H3/b13-6+
InChIKeyRSDVABAZPGUPJE-AWNIVKPZSA-N
XLogP2.26
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile?
The IUPAC name of 4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile (CID 171644814) is 4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile?
The canonical SMILES for 4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile is [H]/N=C/c1cc(C#N)c(C(C)C)cc1N.
What is the InChIKey of 4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile?
The InChIKey is RSDVABAZPGUPJE-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H13N3/c1-7(2)10-4-11(14)9(6-13)3-8(10)5-12/h3-4,6-7,13H,14H2,1-2H3/b13-6+.
What are the key properties of 4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile?
4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile has a molecular weight of 187.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methanimidoyl-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 171644814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).