4-amino-2-methyl-6-propylbenzonitrile

C11H14N2 — CID 134540319

IUPAC4-amino-2-methyl-6-propylbenzonitrile
SMILESCCCc1cc(N)cc(C)c1C#N
InChIInChI=1S/C11H14N2/c1-3-4-9-6-10(13)5-8(2)11(9)7-12/h5-6H,3-4,13H2,1-2H3
InChIKeyOXPJUEFSLWDVKE-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.40
Rot. Bonds2

About 4-amino-2-methyl-6-propylbenzonitrile

4-amino-2-methyl-6-propylbenzonitrile (PubChem CID 134540319) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-amino-2-methyl-6-propylbenzonitrile.

Molecular Properties

Compound Name4-amino-2-methyl-6-propylbenzonitrile
PubChem CID134540319
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-amino-2-methyl-6-propylbenzonitrile
SMILESCCCc1cc(N)cc(C)c1C#N
InChIInChI=1S/C11H14N2/c1-3-4-9-6-10(13)5-8(2)11(9)7-12/h5-6H,3-4,13H2,1-2H3
InChIKeyOXPJUEFSLWDVKE-UHFFFAOYSA-N
XLogP2.40
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-6-propylbenzonitrile?
The IUPAC name of 4-amino-2-methyl-6-propylbenzonitrile (CID 134540319) is 4-amino-2-methyl-6-propylbenzonitrile.
What is the SMILES notation for 4-amino-2-methyl-6-propylbenzonitrile?
The canonical SMILES for 4-amino-2-methyl-6-propylbenzonitrile is CCCc1cc(N)cc(C)c1C#N.
What is the InChIKey of 4-amino-2-methyl-6-propylbenzonitrile?
The InChIKey is OXPJUEFSLWDVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-3-4-9-6-10(13)5-8(2)11(9)7-12/h5-6H,3-4,13H2,1-2H3.
What are the key properties of 4-amino-2-methyl-6-propylbenzonitrile?
4-amino-2-methyl-6-propylbenzonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-6-propylbenzonitrile is sourced from PubChem (CID 134540319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).