4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile

C17H25N3O — CID 63169961

IUPAC4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
SMILESCCN(CC)C1CCN(CC(O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H25N3O/c1-3-20(4-2)16-9-10-19(12-16)13-17(21)15-7-5-14(11-18)6-8-15/h5-8,16-17,21H,3-4,9-10,12-13H2,1-2H3
InChIKeyCTIRMBUXKGSAOO-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.01
Rot. Bonds6

About 4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile

4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile (PubChem CID 63169961) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
PubChem CID63169961
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
SMILESCCN(CC)C1CCN(CC(O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H25N3O/c1-3-20(4-2)16-9-10-19(12-16)13-17(21)15-7-5-14(11-18)6-8-15/h5-8,16-17,21H,3-4,9-10,12-13H2,1-2H3
InChIKeyCTIRMBUXKGSAOO-UHFFFAOYSA-N
XLogP2.01
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 64599116
4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile
CID 63169530
4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 63971727
1-(3-bromophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]ethanol
CID 111490042
4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 43590204
4-(1-hydroxy-2-morpholin-4-ylethyl)benzonitrile
CID 43288546
ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate
CID 66955120
4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
CID 62886101
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol
CID 112561640
1-[2-amino-2-(4-methoxyphenyl)ethyl]-N,N-diethylpyrrolidin-3-amine
CID 63169686
2-(3-ethylpyrrolidin-1-yl)-1-(4-propan-2-ylphenyl)ethanol
CID 112698266

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile (CID 63169961) is 4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile is CCN(CC)C1CCN(CC(O)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile?
The InChIKey is CTIRMBUXKGSAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-20(4-2)16-9-10-19(12-16)13-17(21)15-7-5-14(11-18)6-8-15/h5-8,16-17,21H,3-4,9-10,12-13H2,1-2H3.
What are the key properties of 4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile?
4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 63169961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).