4-(propylaminomethyl)benzonitrile

C11H14N2 — CID 24707391

IUPAC4-(propylaminomethyl)benzonitrile
SMILESCCCNCc1ccc(C#N)cc1
InChIInChI=1S/C11H14N2/c1-2-7-13-9-11-5-3-10(8-12)4-6-11/h3-6,13H,2,7,9H2,1H3
InChIKeyWVMJPCSZNOQIAJ-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.06
Rot. Bonds4

About 4-(propylaminomethyl)benzonitrile

4-(propylaminomethyl)benzonitrile (PubChem CID 24707391) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-(propylaminomethyl)benzonitrile.

Molecular Properties

Compound Name4-(propylaminomethyl)benzonitrile
PubChem CID24707391
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-(propylaminomethyl)benzonitrile
SMILESCCCNCc1ccc(C#N)cc1
InChIInChI=1S/C11H14N2/c1-2-7-13-9-11-5-3-10(8-12)4-6-11/h3-6,13H,2,7,9H2,1H3
InChIKeyWVMJPCSZNOQIAJ-UHFFFAOYSA-N
XLogP2.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(propylaminomethyl)benzonitrile?
The IUPAC name of 4-(propylaminomethyl)benzonitrile (CID 24707391) is 4-(propylaminomethyl)benzonitrile.
What is the SMILES notation for 4-(propylaminomethyl)benzonitrile?
The canonical SMILES for 4-(propylaminomethyl)benzonitrile is CCCNCc1ccc(C#N)cc1.
What is the InChIKey of 4-(propylaminomethyl)benzonitrile?
The InChIKey is WVMJPCSZNOQIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-7-13-9-11-5-3-10(8-12)4-6-11/h3-6,13H,2,7,9H2,1H3.
What are the key properties of 4-(propylaminomethyl)benzonitrile?
4-(propylaminomethyl)benzonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylaminomethyl)benzonitrile is sourced from PubChem (CID 24707391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).