4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile

C14H21N3O2 — CID 93381176

IUPAC4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
SMILESCN(C)CCNC[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H21N3O2/c1-17(2)8-7-16-10-13(18)11-19-14-5-3-12(9-15)4-6-14/h3-6,13,16,18H,7-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyXNCBAIJOLWAXAH-ZDUSSCGKSA-N
MW263.34 g/mol
LogP0.45
Rot. Bonds8

About 4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile

4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile (PubChem CID 93381176) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
PubChem CID93381176
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
SMILESCN(C)CCNC[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H21N3O2/c1-17(2)8-7-16-10-13(18)11-19-14-5-3-12(9-15)4-6-14/h3-6,13,16,18H,7-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyXNCBAIJOLWAXAH-ZDUSSCGKSA-N
XLogP0.45
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
1-[3-(dimethylamino)propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60635246
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 66187163
4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
CID 65106102
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 56814710
1-(4-ethylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640128
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile (CID 93381176) is 4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile is CN(C)CCNC[C@H](O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is XNCBAIJOLWAXAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-17(2)8-7-16-10-13(18)11-19-14-5-3-12(9-15)4-6-14/h3-6,13,16,18H,7-8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile?
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 263.34 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 93381176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).