[3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid

C14H23BN2O2 — CID 62888648

IUPAC[3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCN(C)CC1CCCN1Cc1cccc(B(O)O)c1
InChIInChI=1S/C14H23BN2O2/c1-16(2)11-14-7-4-8-17(14)10-12-5-3-6-13(9-12)15(18)19/h3,5-6,9,14,18-19H,4,7-8,10-11H2,1-2H3
InChIKeyHOQUDLGJFAXHMR-UHFFFAOYSA-N
MW262.16 g/mol
LogP-0.11
Rot. Bonds5

About [3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid

[3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid (PubChem CID 62888648) has the molecular formula C14H23BN2O2 and a molecular weight of 262.16 g/mol. Its IUPAC name is [3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid
PubChem CID62888648
Molecular FormulaC14H23BN2O2
Molecular Weight262.16 g/mol
Exact Mass262.19
IUPAC Name[3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCN(C)CC1CCCN1Cc1cccc(B(O)O)c1
InChIInChI=1S/C14H23BN2O2/c1-16(2)11-14-7-4-8-17(14)10-12-5-3-6-13(9-12)15(18)19/h3,5-6,9,14,18-19H,4,7-8,10-11H2,1-2H3
InChIKeyHOQUDLGJFAXHMR-UHFFFAOYSA-N
XLogP-0.11
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenol
CID 82979279
3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 112734019
N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride
CID 82379734
2-bromo-6-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenol
CID 82979557
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 76975847
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-2-methoxybenzenecarboximidamide
CID 106790819
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-phenylpropan-2-amine
CID 62889171
[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
CID 30979696
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970475
[1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407137
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]aniline
CID 62885023
[(2R)-1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 70142040

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid (CID 62888648) is [3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid is CN(C)CC1CCCN1Cc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is HOQUDLGJFAXHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O2/c1-16(2)11-14-7-4-8-17(14)10-12-5-3-6-13(9-12)15(18)19/h3,5-6,9,14,18-19H,4,7-8,10-11H2,1-2H3.
What are the key properties of [3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid?
[3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 262.16 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 62888648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).