4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile

C16H22N2O3 — CID 111750629

IUPAC4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCOCC1CCCN1CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O3/c1-20-11-14-3-2-8-18(14)10-15(19)12-21-16-6-4-13(9-17)5-7-16/h4-7,14-15,19H,2-3,8,10-12H2,1H3
InChIKeyKAAQZGCOZPMHMQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.41
Rot. Bonds7

About 4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile

4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile (PubChem CID 111750629) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
PubChem CID111750629
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCOCC1CCCN1CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O3/c1-20-11-14-3-2-8-18(14)10-15(19)12-21-16-6-4-13(9-17)5-7-16/h4-7,14-15,19H,2-3,8,10-12H2,1H3
InChIKeyKAAQZGCOZPMHMQ-UHFFFAOYSA-N
XLogP1.41
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]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)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492
4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile
CID 95609524
4-[(2S)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 95569846
4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 100844016
4-[(2R)-2-hydroxy-3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 98763564
4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 124725866
4-[(2S)-2-hydroxy-3-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 97211601
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 110921385
1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-[2-(methoxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 70108579
1-(4-bromophenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 110921512
(1S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)ethanol
CID 10801648

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile (CID 111750629) is 4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile is COCC1CCCN1CC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile?
The InChIKey is KAAQZGCOZPMHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-11-14-3-2-8-18(14)10-15(19)12-21-16-6-4-13(9-17)5-7-16/h4-7,14-15,19H,2-3,8,10-12H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile?
4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile has a molecular weight of 290.36 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 111750629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).