3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile

C13H14BrClN2 — CID 107081880

IUPAC3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile
SMILESN#CCCN(c1ccc(CBr)cc1Cl)C1CC1
InChIInChI=1S/C13H14BrClN2/c14-9-10-2-5-13(12(15)8-10)17(7-1-6-16)11-3-4-11/h2,5,8,11H,1,3-4,7,9H2
InChIKeyWVYBLMFZHBNKQS-UHFFFAOYSA-N
MW313.63 g/mol
LogP4.12
Rot. Bonds5

About 3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile

3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile (PubChem CID 107081880) has the molecular formula C13H14BrClN2 and a molecular weight of 313.63 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile
PubChem CID107081880
Molecular FormulaC13H14BrClN2
Molecular Weight313.63 g/mol
Exact Mass312.00
IUPAC Name3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile
SMILESN#CCCN(c1ccc(CBr)cc1Cl)C1CC1
InChIInChI=1S/C13H14BrClN2/c14-9-10-2-5-13(12(15)8-10)17(7-1-6-16)11-3-4-11/h2,5,8,11H,1,3-4,7,9H2
InChIKeyWVYBLMFZHBNKQS-UHFFFAOYSA-N
XLogP4.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
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 3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile?
The IUPAC name of 3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile (CID 107081880) is 3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile.
What is the SMILES notation for 3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile?
The canonical SMILES for 3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile is N#CCCN(c1ccc(CBr)cc1Cl)C1CC1.
What is the InChIKey of 3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile?
The InChIKey is WVYBLMFZHBNKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2/c14-9-10-2-5-13(12(15)8-10)17(7-1-6-16)11-3-4-11/h2,5,8,11H,1,3-4,7,9H2.
What are the key properties of 3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile?
3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile has a molecular weight of 313.63 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile is sourced from PubChem (CID 107081880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).