1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C16H22N2OS — CID 66053015

IUPAC1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1Cc1csc2ccccc12
InChIInChI=1S/C16H22N2OS/c1-17(2)9-13-7-14(19)10-18(13)8-12-11-20-16-6-4-3-5-15(12)16/h3-6,11,13-14,19H,7-10H2,1-2H3
InChIKeyMHRKUVHUPRUOFK-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.40
Rot. Bonds4

About 1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66053015) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66053015
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1Cc1csc2ccccc12
InChIInChI=1S/C16H22N2OS/c1-17(2)9-13-7-14(19)10-18(13)8-12-11-20-16-6-4-3-5-15(12)16/h3-6,11,13-14,19H,7-10H2,1-2H3
InChIKeyMHRKUVHUPRUOFK-UHFFFAOYSA-N
XLogP2.40
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(dimethylamino)methyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-3-ol
CID 66051669
2-[2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 115462954
2-[4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 105346086
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 66053160
5-[(dimethylamino)methyl]-1-(3-phenylprop-2-enyl)pyrrolidin-3-ol
CID 77111542
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-2-yl]propan-2-ol
CID 114337925
2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 131660849
3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 102669705
1-[2-(2-chlorophenoxy)ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66053197
1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol
CID 114338668
5-[(dimethylamino)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
CID 66053582
(3R,5S)-5-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 117059652

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66053015) is 1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is MHRKUVHUPRUOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-17(2)9-13-7-14(19)10-18(13)8-12-11-20-16-6-4-3-5-15(12)16/h3-6,11,13-14,19H,7-10H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 290.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66053015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).