4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile

C16H23N3O — CID 62886101

IUPAC4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
SMILESCN(C)CC1CCCN1CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C16H23N3O/c1-18(2)11-15-4-3-9-19(15)12-16(20)14-7-5-13(10-17)6-8-14/h5-8,15-16,20H,3-4,9,11-12H2,1-2H3
InChIKeyMXBVITUCHIYNHU-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.62
Rot. Bonds5

About 4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile

4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile (PubChem CID 62886101) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
PubChem CID62886101
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
SMILESCN(C)CC1CCCN1CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C16H23N3O/c1-18(2)11-15-4-3-9-19(15)12-16(20)14-7-5-13(10-17)6-8-14/h5-8,15-16,20H,3-4,9,11-12H2,1-2H3
InChIKeyMXBVITUCHIYNHU-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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Related Compounds

4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile
CID 79314734
N-cyclopropyl-N-[[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]methyl]acetamide
CID 128967180
(1S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)ethanol
CID 10801648
4-[2-[cyclobutylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 62861851
4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 43590204
4-[2-[cyclopropylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 54884021
4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
CID 63169961
4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 111750629
4-[2-[1-cyclopropylethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 43569122
4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 63971727
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanamine
CID 62886119

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile (CID 62886101) is 4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile is CN(C)CC1CCCN1CC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile?
The InChIKey is MXBVITUCHIYNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-18(2)11-15-4-3-9-19(15)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-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile?
4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]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-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 62886101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).