2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile

C13H16Cl2N2 — CID 82020101

IUPAC2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile
SMILESCC(C)CCNC(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2/c1-9(2)5-6-17-13(8-16)11-4-3-10(14)7-12(11)15/h3-4,7,9,13,17H,5-6H2,1-2H3
InChIKeyPAHUBFNNWFVJAF-UHFFFAOYSA-N
MW271.19 g/mol
LogP4.19
Rot. Bonds5

About 2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile

2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile (PubChem CID 82020101) has the molecular formula C13H16Cl2N2 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile
PubChem CID82020101
Molecular FormulaC13H16Cl2N2
Molecular Weight271.19 g/mol
Exact Mass270.07
IUPAC Name2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile
SMILESCC(C)CCNC(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2/c1-9(2)5-6-17-13(8-16)11-4-3-10(14)7-12(11)15/h3-4,7,9,13,17H,5-6H2,1-2H3
InChIKeyPAHUBFNNWFVJAF-UHFFFAOYSA-N
XLogP4.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile
CID 82020095
2-(2,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 43115042
2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetic acid
CID 84746817
N-[cyano-(2,4-dichlorophenyl)methyl]acetamide
CID 83543201
4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile
CID 28579571
2-(cyclopropylamino)-2-(2,4-dichlorophenyl)acetonitrile
CID 43151713
2-(2-bromo-5-chlorophenyl)-2-(propylamino)acetonitrile
CID 66157448
[cyano-(2,4-dichlorophenyl)methyl]urea
CID 110192031
2-(5-chloro-2-fluorophenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 114843588
1-(2,4-dichlorophenyl)-4-methylpentan-1-ol
CID 61272351
2-(2,4-dichlorophenyl)-2-(4-fluoroanilino)acetonitrile
CID 54886457
(1R)-1-(2,4-dichlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171212560

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile (CID 82020101) is 2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile is CC(C)CCNC(C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile?
The InChIKey is PAHUBFNNWFVJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2/c1-9(2)5-6-17-13(8-16)11-4-3-10(14)7-12(11)15/h3-4,7,9,13,17H,5-6H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile?
2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile has a molecular weight of 271.19 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile is sourced from PubChem (CID 82020101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).