4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile

C12H14Cl2N2 — CID 28579571

IUPAC4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile
SMILESC[C@@H](NCCCC#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2/c1-9(16-7-3-2-6-15)11-5-4-10(13)8-12(11)14/h4-5,8-9,16H,2-3,7H2,1H3/t9-/m1/s1
InChIKeyFHNCOMGESHBWHJ-SECBINFHSA-N
MW257.16 g/mol
LogP3.95
Rot. Bonds5

About 4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile

4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile (PubChem CID 28579571) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile
PubChem CID28579571
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile
SMILESC[C@@H](NCCCC#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2/c1-9(16-7-3-2-6-15)11-5-4-10(13)8-12(11)14/h4-5,8-9,16H,2-3,7H2,1H3/t9-/m1/s1
InChIKeyFHNCOMGESHBWHJ-SECBINFHSA-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

N-[1-(2,4-dichlorophenyl)ethyl]pent-3-yn-1-amine
CID 104756778
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 115720989
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 54906241
N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine
CID 62312519
N-[1-(2,4-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62635920
4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile
CID 116955362
1-(2,4-dichlorophenyl)-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 103864785
2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile
CID 82020095
(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]propan-2-ol
CID 93082094
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
N-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904235
3-[1-(2,4-dichlorophenyl)ethylamino]-N-methylpropanamide
CID 55025461

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile?
The IUPAC name of 4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile (CID 28579571) is 4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile.
What is the SMILES notation for 4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile?
The canonical SMILES for 4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile is C[C@@H](NCCCC#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile?
The InChIKey is FHNCOMGESHBWHJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c1-9(16-7-3-2-6-15)11-5-4-10(13)8-12(11)14/h4-5,8-9,16H,2-3,7H2,1H3/t9-/m1/s1.
What are the key properties of 4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile?
4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile 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 4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile is sourced from PubChem (CID 28579571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).