3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile

C14H19N3O — CID 102816732

IUPAC3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
SMILESCN(C)CC1CC(O)CN1c1cccc(C#N)c1
InChIInChI=1S/C14H19N3O/c1-16(2)9-13-7-14(18)10-17(13)12-5-3-4-11(6-12)8-15/h3-6,13-14,18H,7,9-10H2,1-2H3
InChIKeySMHJYFHQAYCWBW-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.06
Rot. Bonds3

About 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile

3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile (PubChem CID 102816732) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
PubChem CID102816732
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
SMILESCN(C)CC1CC(O)CN1c1cccc(C#N)c1
InChIInChI=1S/C14H19N3O/c1-16(2)9-13-7-14(18)10-17(13)12-5-3-4-11(6-12)8-15/h3-6,13-14,18H,7,9-10H2,1-2H3
InChIKeySMHJYFHQAYCWBW-UHFFFAOYSA-N
XLogP1.06
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile
CID 102816733
2-bromo-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 107276480
6-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1,3-dihydroindol-2-one
CID 66054644
5-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 66052213
3-(2,5-diethylpiperazin-1-yl)benzonitrile
CID 102819056
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 66055442
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 77111637
5-[(dimethylamino)methyl]-1-[3-fluoro-5-(hydroxymethyl)phenyl]pyrrolidin-3-ol
CID 106529938
3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 102817556
3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile
CID 102819252
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102817599
1-[2-(aminomethyl)-3-chlorophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66054390

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile (CID 102816732) is 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile is CN(C)CC1CC(O)CN1c1cccc(C#N)c1.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile?
The InChIKey is SMHJYFHQAYCWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-16(2)9-13-7-14(18)10-17(13)12-5-3-4-11(6-12)8-15/h3-6,13-14,18H,7,9-10H2,1-2H3.
What are the key properties of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile?
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 102816732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).