2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile

C14H18Cl2N2O — CID 55147794

IUPAC2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
SMILESCC(C)CNCc1cc(Cl)cc(Cl)c1OC(C)C#N
InChIInChI=1S/C14H18Cl2N2O/c1-9(2)7-18-8-11-4-12(15)5-13(16)14(11)19-10(3)6-17/h4-5,9-10,18H,7-8H2,1-3H3
InChIKeyJLVDTOJPYSRUMY-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.03
Rot. Bonds6

About 2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile

2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile (PubChem CID 55147794) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is 2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
PubChem CID55147794
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
SMILESCC(C)CNCc1cc(Cl)cc(Cl)c1OC(C)C#N
InChIInChI=1S/C14H18Cl2N2O/c1-9(2)7-18-8-11-4-12(15)5-13(16)14(11)19-10(3)6-17/h4-5,9-10,18H,7-8H2,1-3H3
InChIKeyJLVDTOJPYSRUMY-UHFFFAOYSA-N
XLogP4.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63058137
N-[[3,5-dichloro-2-(ethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 65369623
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 35697855
N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine
CID 76997511
N-[(3,5-dichloro-2-cyclohexyloxyphenyl)methyl]-2-methylpropan-1-amine
CID 63486026
2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
CID 63327073
3-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]-2-methylpropanamide
CID 63056123
2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
CID 107696719
N-[(3,5-dichloro-2-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 43515840
2-(4-bromo-2,6-dichlorophenoxy)propanenitrile
CID 22688575
2-[2,4-dichloro-6-(ethylaminomethyl)phenoxy]-N-ethylpropanamide
CID 43515771
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
The IUPAC name of 2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile (CID 55147794) is 2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
The canonical SMILES for 2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile is CC(C)CNCc1cc(Cl)cc(Cl)c1OC(C)C#N.
What is the InChIKey of 2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
The InChIKey is JLVDTOJPYSRUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O/c1-9(2)7-18-8-11-4-12(15)5-13(16)14(11)19-10(3)6-17/h4-5,9-10,18H,7-8H2,1-3H3.
What are the key properties of 2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile has a molecular weight of 301.22 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile is sourced from PubChem (CID 55147794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).