5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile

C16H22Cl2N2O — CID 63058137

IUPAC5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
SMILESCC(C)CNCc1cc(Cl)cc(Cl)c1OCCCCC#N
InChIInChI=1S/C16H22Cl2N2O/c1-12(2)10-20-11-13-8-14(17)9-15(18)16(13)21-7-5-3-4-6-19/h8-9,12,20H,3-5,7,10-11H2,1-2H3
InChIKeyWLFQEOZJQJZMGC-UHFFFAOYSA-N
MW329.27 g/mol
LogP4.81
Rot. Bonds9

About 5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile

5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile (PubChem CID 63058137) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is 5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
PubChem CID63058137
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
SMILESCC(C)CNCc1cc(Cl)cc(Cl)c1OCCCCC#N
InChIInChI=1S/C16H22Cl2N2O/c1-12(2)10-20-11-13-8-14(17)9-15(18)16(13)21-7-5-3-4-6-19/h8-9,12,20H,3-5,7,10-11H2,1-2H3
InChIKeyWLFQEOZJQJZMGC-UHFFFAOYSA-N
XLogP4.81
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
CID 55147794
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
N-[[3,5-dichloro-2-(ethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 65369623
N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine
CID 76997511
5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63061507
4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile
CID 60888481
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 35697855
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
3-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]-2-methylpropanamide
CID 63056123
5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 104664930
5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63057328

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile (CID 63058137) is 5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile is CC(C)CNCc1cc(Cl)cc(Cl)c1OCCCCC#N.
What is the InChIKey of 5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The InChIKey is WLFQEOZJQJZMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c1-12(2)10-20-11-13-8-14(17)9-15(18)16(13)21-7-5-3-4-6-19/h8-9,12,20H,3-5,7,10-11H2,1-2H3.
What are the key properties of 5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile has a molecular weight of 329.27 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile is sourced from PubChem (CID 63058137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).