3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile

C14H18FN3O — CID 102816733

IUPAC3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile
SMILESCN(C)CC1CC(O)CN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C14H18FN3O/c1-17(2)8-13-6-14(19)9-18(13)12-4-10(7-16)3-11(15)5-12/h3-5,13-14,19H,6,8-9H2,1-2H3
InChIKeyZRQZNPFMMQGIQN-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.20
Rot. Bonds3

About 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile

3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile (PubChem CID 102816733) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile
PubChem CID102816733
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile
SMILESCN(C)CC1CC(O)CN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C14H18FN3O/c1-17(2)8-13-6-14(19)9-18(13)12-4-10(7-16)3-11(15)5-12/h3-5,13-14,19H,6,8-9H2,1-2H3
InChIKeyZRQZNPFMMQGIQN-UHFFFAOYSA-N
XLogP1.20
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 102816732
5-[(dimethylamino)methyl]-1-[3-fluoro-5-(hydroxymethyl)phenyl]pyrrolidin-3-ol
CID 106529938
2-bromo-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 107276480
5-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 66052213
3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
CID 102817496
1-[3-(aminomethyl)-5-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 102814107
1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 115509863
6-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1,3-dihydroindol-2-one
CID 66054644
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 66055442
1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 112646208
1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 103553250

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile (CID 102816733) is 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile is CN(C)CC1CC(O)CN1c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile?
The InChIKey is ZRQZNPFMMQGIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-17(2)8-13-6-14(19)9-18(13)12-4-10(7-16)3-11(15)5-12/h3-5,13-14,19H,6,8-9H2,1-2H3.
What are the key properties of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile?
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile has a molecular weight of 263.32 g/mol, XLogP of 1.20, 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]-5-fluorobenzonitrile is sourced from PubChem (CID 102816733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).