4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile

C13H18N2O3 — CID 93381167

IUPAC4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)CNCCCO)cc1
InChIInChI=1S/C13H18N2O3/c14-8-11-2-4-13(5-3-11)18-10-12(17)9-15-6-1-7-16/h2-5,12,15-17H,1,6-7,9-10H2/t12-/m0/s1
InChIKeyYDBNCKZJCBMBHY-LBPRGKRZSA-N
MW250.30 g/mol
LogP0.27
Rot. Bonds8

About 4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile

4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile (PubChem CID 93381167) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
PubChem CID93381167
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)CNCCCO)cc1
InChIInChI=1S/C13H18N2O3/c14-8-11-2-4-13(5-3-11)18-10-12(17)9-15-6-1-7-16/h2-5,12,15-17H,1,6-7,9-10H2/t12-/m0/s1
InChIKeyYDBNCKZJCBMBHY-LBPRGKRZSA-N
XLogP0.27
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile 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-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
6-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]hexan-1-ol
CID 107851729
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 66187163
1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol
CID 10425344
4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile
CID 4968790
4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
CID 83176338
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]phenol
CID 11481559
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 56814710
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
CID 65106102

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile (CID 93381167) is 4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile is N#Cc1ccc(OC[C@@H](O)CNCCCO)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile?
The InChIKey is YDBNCKZJCBMBHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-8-11-2-4-13(5-3-11)18-10-12(17)9-15-6-1-7-16/h2-5,12,15-17H,1,6-7,9-10H2/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile?
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile is sourced from PubChem (CID 93381167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).