3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile

C13H17ClN2O — CID 63285124

IUPAC3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1ccccc1CCl
InChIInChI=1S/C13H17ClN2O/c1-17-10-9-16(8-4-7-15)13-6-3-2-5-12(13)11-14/h2-3,5-6H,4,8-11H2,1H3
InChIKeyGEISERXOTBGFOT-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.79
Rot. Bonds7

About 3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile

3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile (PubChem CID 63285124) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile
PubChem CID63285124
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1ccccc1CCl
InChIInChI=1S/C13H17ClN2O/c1-17-10-9-16(8-4-7-15)13-6-3-2-5-12(13)11-14/h2-3,5-6H,4,8-11H2,1H3
InChIKeyGEISERXOTBGFOT-UHFFFAOYSA-N
XLogP2.79
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 55173059
3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285622
2-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 55004666
3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 28946190
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
3-[N-[2-(3-methoxypropoxy)ethyl]anilino]propanenitrile
CID 103179680
3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285543
3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile
CID 82003469
5-chloro-2-(chloromethyl)-N,N-bis(2-methoxyethyl)aniline
CID 114846465
N,N,2-tris[2-(2-methoxyethoxy)ethyl]aniline
CID 150684481
3-[3-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]anilino]propanenitrile
CID 63285199
3-[2-methoxyethyl(pyridin-4-yl)amino]propanenitrile
CID 55218453

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile (CID 63285124) is 3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile is COCCN(CCC#N)c1ccccc1CCl.
What is the InChIKey of 3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile?
The InChIKey is GEISERXOTBGFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-17-10-9-16(8-4-7-15)13-6-3-2-5-12(13)11-14/h2-3,5-6H,4,8-11H2,1H3.
What are the key properties of 3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile?
3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile has a molecular weight of 252.74 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile is sourced from PubChem (CID 63285124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).