3-[(2,4-dichlorophenyl)methylamino]pentanenitrile

C12H14Cl2N2 — CID 62646740

IUPAC3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2/c1-2-11(5-6-15)16-8-9-3-4-10(13)7-12(9)14/h3-4,7,11,16H,2,5,8H2,1H3
InChIKeyOJVMUODGTKUGKB-UHFFFAOYSA-N
MW257.16 g/mol
LogP3.78
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methylamino]pentanenitrile

3-[(2,4-dichlorophenyl)methylamino]pentanenitrile (PubChem CID 62646740) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
PubChem CID62646740
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2/c1-2-11(5-6-15)16-8-9-3-4-10(13)7-12(9)14/h3-4,7,11,16H,2,5,8H2,1H3
InChIKeyOJVMUODGTKUGKB-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile
CID 55101793
3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile
CID 104695344
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile
CID 62645697
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile
CID 62646215
(2R)-2-[(2,5-dichlorophenyl)methylamino]butan-1-ol
CID 96919096
N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine
CID 106226010
N-[2-(2,4-dichlorophenyl)ethyl]pentan-3-amine
CID 28532239
1-[(2,4-dichlorophenyl)methylamino]ethanethiol
CID 143498139
N-[(2,4-dichlorophenyl)methyl]hepta-1,6-dien-4-amine
CID 88713574
3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile
CID 104695396

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylamino]pentanenitrile (CID 62646740) is 3-[(2,4-dichlorophenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylamino]pentanenitrile?
The InChIKey is OJVMUODGTKUGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c1-2-11(5-6-15)16-8-9-3-4-10(13)7-12(9)14/h3-4,7,11,16H,2,5,8H2,1H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylamino]pentanenitrile?
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile has a molecular weight of 257.16 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylamino]pentanenitrile is sourced from PubChem (CID 62646740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).