5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile

C12H16N2O2 — CID 115614389

IUPAC5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile
SMILESN#CCCCCNCc1ccc(O)cc1O
InChIInChI=1S/C12H16N2O2/c13-6-2-1-3-7-14-9-10-4-5-11(15)8-12(10)16/h4-5,8,14-16H,1-3,7,9H2
InChIKeyMIBPSOWOMOLASS-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.88
Rot. Bonds6

About 5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile

5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile (PubChem CID 115614389) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile
PubChem CID115614389
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile
SMILESN#CCCCCNCc1ccc(O)cc1O
InChIInChI=1S/C12H16N2O2/c13-6-2-1-3-7-14-9-10-4-5-11(15)8-12(10)16/h4-5,8,14-16H,1-3,7,9H2
InChIKeyMIBPSOWOMOLASS-UHFFFAOYSA-N
XLogP1.88
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
CID 113321749
5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile
CID 115625650
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[(4-hydroxypentylamino)methyl]benzene-1,3-diol
CID 107267932
4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol
CID 28726669
5-[(2-chlorophenyl)methylamino]pentanenitrile
CID 60688443
5-[(2-methylphenyl)methylamino]pentanenitrile
CID 60695206
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
CID 113232266
4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
CID 115703170
3-[(2,4-dihydroxyphenyl)methylamino]propanamide
CID 43553298

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile?
The IUPAC name of 5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile (CID 115614389) is 5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile?
The canonical SMILES for 5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile is N#CCCCCNCc1ccc(O)cc1O.
What is the InChIKey of 5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile?
The InChIKey is MIBPSOWOMOLASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-6-2-1-3-7-14-9-10-4-5-11(15)8-12(10)16/h4-5,8,14-16H,1-3,7,9H2.
What are the key properties of 5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile?
5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile has a molecular weight of 220.27 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 115614389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).