2-(anilinomethyl)-4-chlorobutanenitrile

C11H13ClN2 — CID 54537580

IUPAC2-(anilinomethyl)-4-chlorobutanenitrile
SMILESN#CC(CCCl)CNc1ccccc1
InChIInChI=1S/C11H13ClN2/c12-7-6-10(8-13)9-14-11-4-2-1-3-5-11/h1-5,10,14H,6-7,9H2
InChIKeyZAWRMOHDEZJGQE-UHFFFAOYSA-N
MW208.69 g/mol
LogP2.87
Rot. Bonds5

About 2-(anilinomethyl)-4-chlorobutanenitrile

2-(anilinomethyl)-4-chlorobutanenitrile (PubChem CID 54537580) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 2-(anilinomethyl)-4-chlorobutanenitrile.

Molecular Properties

Compound Name2-(anilinomethyl)-4-chlorobutanenitrile
PubChem CID54537580
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name2-(anilinomethyl)-4-chlorobutanenitrile
SMILESN#CC(CCCl)CNc1ccccc1
InChIInChI=1S/C11H13ClN2/c12-7-6-10(8-13)9-14-11-4-2-1-3-5-11/h1-5,10,14H,6-7,9H2
InChIKeyZAWRMOHDEZJGQE-UHFFFAOYSA-N
XLogP2.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethyl)-4-chlorobutanenitrile?
The IUPAC name of 2-(anilinomethyl)-4-chlorobutanenitrile (CID 54537580) is 2-(anilinomethyl)-4-chlorobutanenitrile.
What is the SMILES notation for 2-(anilinomethyl)-4-chlorobutanenitrile?
The canonical SMILES for 2-(anilinomethyl)-4-chlorobutanenitrile is N#CC(CCCl)CNc1ccccc1.
What is the InChIKey of 2-(anilinomethyl)-4-chlorobutanenitrile?
The InChIKey is ZAWRMOHDEZJGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2/c12-7-6-10(8-13)9-14-11-4-2-1-3-5-11/h1-5,10,14H,6-7,9H2.
What are the key properties of 2-(anilinomethyl)-4-chlorobutanenitrile?
2-(anilinomethyl)-4-chlorobutanenitrile has a molecular weight of 208.69 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethyl)-4-chlorobutanenitrile is sourced from PubChem (CID 54537580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).