4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile

C14H20N2O4 — CID 66187163

IUPAC4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCC(O)(CO)CNCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O4/c1-14(19,10-17)9-16-7-12(18)8-20-13-4-2-11(6-15)3-5-13/h2-5,12,16-19H,7-10H2,1H3
InChIKeyZWXNWRZQMFCBCF-UHFFFAOYSA-N
MW280.32 g/mol
LogP-0.37
Rot. Bonds8

About 4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile

4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 66187163) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
PubChem CID66187163
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCC(O)(CO)CNCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O4/c1-14(19,10-17)9-16-7-12(18)8-20-13-4-2-11(6-15)3-5-13/h2-5,12,16-19H,7-10H2,1H3
InChIKeyZWXNWRZQMFCBCF-UHFFFAOYSA-N
XLogP-0.37
TPSA105.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]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-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
CID 65106102
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-methylpropane-1,2-diol
CID 66186467
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol
CID 115359902
3-[(2-hydroxy-3-phenoxypropyl)amino]-2,2-dimethylpropan-1-ol
CID 115359754
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
CID 83176338

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile (CID 66187163) is 4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile is CC(O)(CO)CNCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is ZWXNWRZQMFCBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(19,10-17)9-16-7-12(18)8-20-13-4-2-11(6-15)3-5-13/h2-5,12,16-19H,7-10H2,1H3.
What are the key properties of 4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 280.32 g/mol, XLogP of -0.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 66187163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).