5-amino-2-propan-2-ylbenzonitrile

C10H12N2 — CID 118986729

IUPAC5-amino-2-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(N)cc1C#N
InChIInChI=1S/C10H12N2/c1-7(2)10-4-3-9(12)5-8(10)6-11/h3-5,7H,12H2,1-2H3
InChIKeyAQBCFZNNXGXTSJ-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.26
Rot. Bonds1

About 5-amino-2-propan-2-ylbenzonitrile

5-amino-2-propan-2-ylbenzonitrile (PubChem CID 118986729) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 5-amino-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-propan-2-ylbenzonitrile
PubChem CID118986729
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name5-amino-2-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(N)cc1C#N
InChIInChI=1S/C10H12N2/c1-7(2)10-4-3-9(12)5-8(10)6-11/h3-5,7H,12H2,1-2H3
InChIKeyAQBCFZNNXGXTSJ-UHFFFAOYSA-N
XLogP2.26
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.26
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 5-amino-2-propan-2-ylbenzonitrile?
The IUPAC name of 5-amino-2-propan-2-ylbenzonitrile (CID 118986729) is 5-amino-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 5-amino-2-propan-2-ylbenzonitrile?
The canonical SMILES for 5-amino-2-propan-2-ylbenzonitrile is CC(C)c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-propan-2-ylbenzonitrile?
The InChIKey is AQBCFZNNXGXTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-7(2)10-4-3-9(12)5-8(10)6-11/h3-5,7H,12H2,1-2H3.
What are the key properties of 5-amino-2-propan-2-ylbenzonitrile?
5-amino-2-propan-2-ylbenzonitrile has a molecular weight of 160.22 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 118986729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).