3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile

C16H23N3O2 — CID 43288850

IUPAC3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile
SMILESCN1CCCN(CC(O)COc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H23N3O2/c1-18-6-3-7-19(9-8-18)12-15(20)13-21-16-5-2-4-14(10-16)11-17/h2,4-5,10,15,20H,3,6-9,12-13H2,1H3
InChIKeyZSENWVUZKYYFBS-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.94
Rot. Bonds5

About 3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile

3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile (PubChem CID 43288850) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile
PubChem CID43288850
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile
SMILESCN1CCCN(CC(O)COc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H23N3O2/c1-18-6-3-7-19(9-8-18)12-15(20)13-21-16-5-2-4-14(10-16)11-17/h2,4-5,10,15,20H,3,6-9,12-13H2,1H3
InChIKeyZSENWVUZKYYFBS-UHFFFAOYSA-N
XLogP0.94
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 62936389
3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
CID 43288860
3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
CID 43288589
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
CID 115559886
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 64598108
3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
CID 62640687
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile
CID 53464112
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile (CID 43288850) is 3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile is CN1CCCN(CC(O)COc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile?
The InChIKey is ZSENWVUZKYYFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18-6-3-7-19(9-8-18)12-15(20)13-21-16-5-2-4-14(10-16)11-17/h2,4-5,10,15,20H,3,6-9,12-13H2,1H3.
What are the key properties of 3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile?
3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile has a molecular weight of 289.38 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 43288850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).