4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile

C16H23N3O — CID 79314734

IUPAC4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile
SMILESCN(CC(O)c1ccc(C#N)cc1)CC1CCCN1C
InChIInChI=1S/C16H23N3O/c1-18(11-15-4-3-9-19(15)2)12-16(20)14-7-5-13(10-17)6-8-14/h5-8,15-16,20H,3-4,9,11-12H2,1-2H3
InChIKeyDQEJVHXMQXHHNF-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.62
Rot. Bonds5

About 4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile

4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile (PubChem CID 79314734) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile
PubChem CID79314734
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile
SMILESCN(CC(O)c1ccc(C#N)cc1)CC1CCCN1C
InChIInChI=1S/C16H23N3O/c1-18(11-15-4-3-9-19(15)2)12-16(20)14-7-5-13(10-17)6-8-14/h5-8,15-16,20H,3-4,9,11-12H2,1-2H3
InChIKeyDQEJVHXMQXHHNF-UHFFFAOYSA-N
XLogP1.62
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile (CID 79314734) is 4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile is CN(CC(O)c1ccc(C#N)cc1)CC1CCCN1C.
What is the InChIKey of 4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile?
The InChIKey is DQEJVHXMQXHHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-18(11-15-4-3-9-19(15)2)12-16(20)14-7-5-13(10-17)6-8-14/h5-8,15-16,20H,3-4,9,11-12H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile?
4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 79314734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).