3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile

C11H12Cl2N2 — CID 69122479

IUPAC3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile
SMILESN#CCCNCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2/c12-10-3-2-9(8-11(10)13)4-7-15-6-1-5-14/h2-3,8,15H,1,4,6-7H2
InChIKeyIVSDRZSIQHCBCW-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.04
Rot. Bonds5

About 3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile

3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile (PubChem CID 69122479) has the molecular formula C11H12Cl2N2 and a molecular weight of 243.14 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile
PubChem CID69122479
Molecular FormulaC11H12Cl2N2
Molecular Weight243.14 g/mol
Exact Mass242.04
IUPAC Name3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile
SMILESN#CCCNCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2/c12-10-3-2-9(8-11(10)13)4-7-15-6-1-5-14/h2-3,8,15H,1,4,6-7H2
InChIKeyIVSDRZSIQHCBCW-UHFFFAOYSA-N
XLogP3.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.04
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

2-[2-(3,4-dichlorophenyl)ethylamino]-2-methylpropanenitrile
CID 115129625
2-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile
CID 115130451
3-[2-(4-methoxyphenyl)ethylamino]propanenitrile
CID 43082695
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride
CID 44522461
1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine
CID 115196851
N-(3-cyanopropyl)-2-(3,4-dichlorophenyl)acetamide
CID 63047177
3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile
CID 82181449
4-(2-naphthalen-2-ylethylamino)butanenitrile
CID 115231991
N-[2-(3,4-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 91346922
3-(2-cyanoethylamino)propanenitrile
CID 160846337
N-[(3,4-dichlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 11958378
4-[2-(4-ethylphenyl)ethylamino]butanenitrile
CID 115231880

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile (CID 69122479) is 3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile is N#CCCNCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile?
The InChIKey is IVSDRZSIQHCBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2/c12-10-3-2-9(8-11(10)13)4-7-15-6-1-5-14/h2-3,8,15H,1,4,6-7H2.
What are the key properties of 3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile?
3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile has a molecular weight of 243.14 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile is sourced from PubChem (CID 69122479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).