4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile

C15H22N2O3 — CID 65106102

IUPAC4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
SMILESCCC(C)(O)CNCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O3/c1-3-15(2,19)11-17-9-13(18)10-20-14-6-4-12(8-16)5-7-14/h4-7,13,17-19H,3,9-11H2,1-2H3
InChIKeyBXZVFTHHCGGCPQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.05
Rot. Bonds8

About 4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile

4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile (PubChem CID 65106102) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
PubChem CID65106102
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
SMILESCCC(C)(O)CNCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O3/c1-3-15(2,19)11-17-9-13(18)10-20-14-6-4-12(8-16)5-7-14/h4-7,13,17-19H,3,9-11H2,1-2H3
InChIKeyBXZVFTHHCGGCPQ-UHFFFAOYSA-N
XLogP1.05
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 66187163
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol
CID 65106826
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
1-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-methylbutan-2-ol
CID 65111868
3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-methylpropane-1,2-diol
CID 66186467
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
1-(2,2-dimethylbutylamino)-3-(4-fluorophenoxy)propan-2-ol
CID 103698735
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile (CID 65106102) is 4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile is CCC(C)(O)CNCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile?
The InChIKey is BXZVFTHHCGGCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-15(2,19)11-17-9-13(18)10-20-14-6-4-12(8-16)5-7-14/h4-7,13,17-19H,3,9-11H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile?
4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile has a molecular weight of 278.35 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 65106102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).