2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile

C12H14Cl2N2O — CID 112500817

IUPAC2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile
SMILESCOCCCNC(C#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O/c1-17-7-3-6-16-11(8-15)9-4-2-5-10(13)12(9)14/h2,4-5,11,16H,3,6-7H2,1H3
InChIKeyZUSUIVKXYOOVPS-UHFFFAOYSA-N
MW273.16 g/mol
LogP3.18
Rot. Bonds6

About 2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile

2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile (PubChem CID 112500817) has the molecular formula C12H14Cl2N2O and a molecular weight of 273.16 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile
PubChem CID112500817
Molecular FormulaC12H14Cl2N2O
Molecular Weight273.16 g/mol
Exact Mass272.05
IUPAC Name2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile
SMILESCOCCCNC(C#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O/c1-17-7-3-6-16-11(8-15)9-4-2-5-10(13)12(9)14/h2,4-5,11,16H,3,6-7H2,1H3
InChIKeyZUSUIVKXYOOVPS-UHFFFAOYSA-N
XLogP3.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-dichlorophenyl)ethyl]-5-methoxypentan-1-amine
CID 103779812
2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 52983623
N-[(R)-cyano-(2,3-dichlorophenyl)methyl]-2-(methoxymethyl)benzamide
CID 124593537
N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
CID 124593522
1-(2,3-dichlorophenyl)-4-methoxybutan-1-amine
CID 65092620
2-(2-chlorophenyl)-2-(ethylamino)acetonitrile
CID 25213809
2-(2,3-dichlorophenyl)propanenitrile
CID 69268424
2-(2,3-dichlorophenyl)butanenitrile
CID 89480048
2-(2,3-dichlorophenyl)-2-ethoxyacetonitrile
CID 66071304
N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine
CID 114079561
2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile
CID 82020095
1-[1-(2,3-dichlorophenyl)ethylamino]-3-methoxypropan-2-ol
CID 103784583

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile?
The IUPAC name of 2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile (CID 112500817) is 2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile?
The canonical SMILES for 2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile is COCCCNC(C#N)c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile?
The InChIKey is ZUSUIVKXYOOVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O/c1-17-7-3-6-16-11(8-15)9-4-2-5-10(13)12(9)14/h2,4-5,11,16H,3,6-7H2,1H3.
What are the key properties of 2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile?
2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile has a molecular weight of 273.16 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile is sourced from PubChem (CID 112500817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).