3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile

C15H21N3O2 — CID 61462137

IUPAC3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile
SMILESCN1CCC(NCC(O)COc2cccc(C#N)c2)C1
InChIInChI=1S/C15H21N3O2/c1-18-6-5-13(10-18)17-9-14(19)11-20-15-4-2-3-12(7-15)8-16/h2-4,7,13-14,17,19H,5-6,9-11H2,1H3
InChIKeyHRBVUNYLLVIIOZ-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.59
Rot. Bonds6

About 3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile

3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile (PubChem CID 61462137) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile
PubChem CID61462137
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile
SMILESCN1CCC(NCC(O)COc2cccc(C#N)c2)C1
InChIInChI=1S/C15H21N3O2/c1-18-6-5-13(10-18)17-9-14(19)11-20-15-4-2-3-12(7-15)8-16/h2-4,7,13-14,17,19H,5-6,9-11H2,1H3
InChIKeyHRBVUNYLLVIIOZ-UHFFFAOYSA-N
XLogP0.59
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
1-(4-fluorophenoxy)-3-[(1-methylpyrrolidin-3-yl)amino]propan-2-ol
CID 61462344
3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
CID 63711326
3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 64598108
3-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
CID 68710696
3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
CID 62640687
4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile
CID 60909247
3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile
CID 83229717
3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile
CID 106129921
3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
CID 79100947
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile (CID 61462137) is 3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile is CN1CCC(NCC(O)COc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile?
The InChIKey is HRBVUNYLLVIIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-18-6-5-13(10-18)17-9-14(19)11-20-15-4-2-3-12(7-15)8-16/h2-4,7,13-14,17,19H,5-6,9-11H2,1H3.
What are the key properties of 3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile?
3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile has a molecular weight of 275.35 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile is sourced from PubChem (CID 61462137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).