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

C11H12BrClN2 — CID 107079503

IUPAC3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(CBr)cc1Cl
InChIInChI=1S/C11H12BrClN2/c1-15(6-2-5-14)11-4-3-9(8-12)7-10(11)13/h3-4,7H,2,6,8H2,1H3
InChIKeyDGMAZCBKLBKFGR-UHFFFAOYSA-N
MW287.59 g/mol
LogP3.58
Rot. Bonds4

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

3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile (PubChem CID 107079503) has the molecular formula C11H12BrClN2 and a molecular weight of 287.59 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile
PubChem CID107079503
Molecular FormulaC11H12BrClN2
Molecular Weight287.59 g/mol
Exact Mass285.99
IUPAC Name3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(CBr)cc1Cl
InChIInChI=1S/C11H12BrClN2/c1-15(6-2-5-14)11-4-3-9(8-12)7-10(11)13/h3-4,7H,2,6,8H2,1H3
InChIKeyDGMAZCBKLBKFGR-UHFFFAOYSA-N
XLogP3.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.59
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile
CID 107081860
3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile
CID 107081880
4-(bromomethyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084497
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
4-(bromomethyl)-2-chloro-N-(2,2-dimethylpropyl)-N-methylaniline
CID 107082384
4-(bromomethyl)-2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 107083773
4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline
CID 107082869
4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904
3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile
CID 107083043
4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline
CID 107870469
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
2-(2,4-dichloro-N-methylanilino)acetonitrile
CID 82113638

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile (CID 107079503) is 3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile is CN(CCC#N)c1ccc(CBr)cc1Cl.
What is the InChIKey of 3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile?
The InChIKey is DGMAZCBKLBKFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2/c1-15(6-2-5-14)11-4-3-9(8-12)7-10(11)13/h3-4,7H,2,6,8H2,1H3.
What are the key properties of 3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile?
3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile has a molecular weight of 287.59 g/mol, XLogP of 3.58, 4 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-methylanilino]propanenitrile is sourced from PubChem (CID 107079503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).