3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile

C12H14Cl2N2O — CID 55101793

IUPAC3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H14Cl2N2O/c1-2-10(3-4-15)16-7-8-5-9(13)6-11(14)12(8)17/h5-6,10,16-17H,2-3,7H2,1H3
InChIKeyXWOKGBBIXKNLHK-UHFFFAOYSA-N
MW273.16 g/mol
LogP3.48
Rot. Bonds5

About 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile

3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile (PubChem CID 55101793) has the molecular formula C12H14Cl2N2O and a molecular weight of 273.16 g/mol. Its IUPAC name is 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile
PubChem CID55101793
Molecular FormulaC12H14Cl2N2O
Molecular Weight273.16 g/mol
Exact Mass272.05
IUPAC Name3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H14Cl2N2O/c1-2-10(3-4-15)16-7-8-5-9(13)6-11(14)12(8)17/h5-6,10,16-17H,2-3,7H2,1H3
InChIKeyXWOKGBBIXKNLHK-UHFFFAOYSA-N
XLogP3.48
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-6-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 43207158
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740
2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol
CID 111449211
3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile
CID 104695344
3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile
CID 104695396
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
CID 60780743
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile
CID 62646050
3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile
CID 62645697
2,4-dichloro-6-[(2-methylbutylamino)methyl]phenol
CID 62693693
2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol
CID 115691167
2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol
CID 43692342
2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 43674065

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile (CID 55101793) is 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile?
The InChIKey is XWOKGBBIXKNLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O/c1-2-10(3-4-15)16-7-8-5-9(13)6-11(14)12(8)17/h5-6,10,16-17H,2-3,7H2,1H3.
What are the key properties of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile?
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile has a molecular weight of 273.16 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 55101793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).