2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile

C12H14Cl2N2 — CID 82020095

IUPAC2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile
SMILESCCCCNC(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2/c1-2-3-6-16-12(8-15)10-5-4-9(13)7-11(10)14/h4-5,7,12,16H,2-3,6H2,1H3
InChIKeyNTGDKGINWLJVQP-UHFFFAOYSA-N
MW257.16 g/mol
LogP3.95
Rot. Bonds5

About 2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile

2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile (PubChem CID 82020095) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile
PubChem CID82020095
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile
SMILESCCCCNC(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2/c1-2-3-6-16-12(8-15)10-5-4-9(13)7-11(10)14/h4-5,7,12,16H,2-3,6H2,1H3
InChIKeyNTGDKGINWLJVQP-UHFFFAOYSA-N
XLogP3.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.95
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-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile
CID 82020101
2-(2,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 43115042
2-(2-bromo-5-chlorophenyl)-2-(propylamino)acetonitrile
CID 66157448
2-(butylamino)-1-(2,4-dichlorophenyl)propan-1-ol
CID 82313293
4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile
CID 28579571
N-[cyano-(2,4-dichlorophenyl)methyl]acetamide
CID 83543201
2-[butyl(methyl)amino]-2-(2,4-dichlorophenyl)acetonitrile
CID 84757701
(2S)-2-(decylamino)-2-(2,4-dichlorophenyl)ethanol
CID 151807018
2-(cyclopropylamino)-2-(2,4-dichlorophenyl)acetonitrile
CID 43151713
2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 81145776
[cyano-(2,4-dichlorophenyl)methyl]urea
CID 110192031
2-(4-chloro-2-fluorophenyl)hexanenitrile
CID 56604891

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile?
The IUPAC name of 2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile (CID 82020095) is 2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile.
What is the SMILES notation for 2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile?
The canonical SMILES for 2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile is CCCCNC(C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile?
The InChIKey is NTGDKGINWLJVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c1-2-3-6-16-12(8-15)10-5-4-9(13)7-11(10)14/h4-5,7,12,16H,2-3,6H2,1H3.
What are the key properties of 2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile?
2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile has a molecular weight of 257.16 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile is sourced from PubChem (CID 82020095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).