3-[1-(4-chlorophenyl)ethylamino]propanenitrile

C11H13ClN2 — CID 43183179

IUPAC3-[1-(4-chlorophenyl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2/c1-9(14-8-2-7-13)10-3-5-11(12)6-4-10/h3-6,9,14H,2,8H2,1H3
InChIKeyIWGWEULYGVTBQQ-UHFFFAOYSA-N
MW208.69 g/mol
LogP2.90
Rot. Bonds4

About 3-[1-(4-chlorophenyl)ethylamino]propanenitrile

3-[1-(4-chlorophenyl)ethylamino]propanenitrile (PubChem CID 43183179) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethylamino]propanenitrile
PubChem CID43183179
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name3-[1-(4-chlorophenyl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2/c1-9(14-8-2-7-13)10-3-5-11(12)6-4-10/h3-6,9,14H,2,8H2,1H3
InChIKeyIWGWEULYGVTBQQ-UHFFFAOYSA-N
XLogP2.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.90
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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Related Compounds

3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
CID 34698036
3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile
CID 43771530
5-[1-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489698
3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile
CID 43207709
N-[1-(4-chlorophenyl)ethyl]hex-5-yn-1-amine
CID 115693981
5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
CID 81353286
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323
4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile
CID 81348362
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethylamino]propanenitrile?
The IUPAC name of 3-[1-(4-chlorophenyl)ethylamino]propanenitrile (CID 43183179) is 3-[1-(4-chlorophenyl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethylamino]propanenitrile?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethylamino]propanenitrile is CC(NCCC#N)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethylamino]propanenitrile?
The InChIKey is IWGWEULYGVTBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2/c1-9(14-8-2-7-13)10-3-5-11(12)6-4-10/h3-6,9,14H,2,8H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)ethylamino]propanenitrile?
3-[1-(4-chlorophenyl)ethylamino]propanenitrile has a molecular weight of 208.69 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethylamino]propanenitrile is sourced from PubChem (CID 43183179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).