2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

C16H23N3O — CID 70776951

IUPAC2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2C#N)C[C@@H]1CO
InChIInChI=1S/C16H23N3O/c1-18(2)8-15-10-19(11-16(15)12-20)9-14-6-4-3-5-13(14)7-17/h3-6,15-16,20H,8-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyYCWWNXNRRFWDEH-HZPDHXFCSA-N
MW273.38 g/mol
LogP1.16
Rot. Bonds5

About 2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 70776951) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID70776951
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2C#N)C[C@@H]1CO
InChIInChI=1S/C16H23N3O/c1-18(2)8-15-10-19(11-16(15)12-20)9-14-6-4-3-5-13(14)7-17/h3-6,15-16,20H,8-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyYCWWNXNRRFWDEH-HZPDHXFCSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 70776951) is 2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is CN(C)C[C@@H]1CN(Cc2ccccc2C#N)C[C@@H]1CO.
What is the InChIKey of 2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is YCWWNXNRRFWDEH-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H23N3O/c1-18(2)8-15-10-19(11-16(15)12-20)9-14-6-4-3-5-13(14)7-17/h3-6,15-16,20H,8-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70776951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).