[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

C20H33N3O — CID 78085255

IUPAC[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCN(C)Cc1cccc(CN2CC(CO)C(CN3CCCC3)C2)c1
InChIInChI=1S/C20H33N3O/c1-21(2)11-17-6-5-7-18(10-17)12-23-14-19(20(15-23)16-24)13-22-8-3-4-9-22/h5-7,10,19-20,24H,3-4,8-9,11-16H2,1-2H3
InChIKeyDSHHLMBFNARXAQ-UHFFFAOYSA-N
MW331.50 g/mol
LogP1.88
Rot. Bonds7

About [1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 78085255) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is [1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID78085255
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCN(C)Cc1cccc(CN2CC(CO)C(CN3CCCC3)C2)c1
InChIInChI=1S/C20H33N3O/c1-21(2)11-17-6-5-7-18(10-17)12-23-14-19(20(15-23)16-24)13-22-8-3-4-9-22/h5-7,10,19-20,24H,3-4,8-9,11-16H2,1-2H3
InChIKeyDSHHLMBFNARXAQ-UHFFFAOYSA-N
XLogP1.88
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 133112262
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70785359
5-[[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenol
CID 70709010
[(3R,4R)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70736905
[1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 133125853
[(3R,4R)-1-(1-benzylpiperidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70708947
[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70724361
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70716708
[(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 133134001
[(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70772381
[(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 133128512
[(3R,4R)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70782105

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 78085255) is [1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is CN(C)Cc1cccc(CN2CC(CO)C(CN3CCCC3)C2)c1.
What is the InChIKey of [1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is DSHHLMBFNARXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-21(2)11-17-6-5-7-18(10-17)12-23-14-19(20(15-23)16-24)13-22-8-3-4-9-22/h5-7,10,19-20,24H,3-4,8-9,11-16H2,1-2H3.
What are the key properties of [1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 331.50 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 78085255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).