[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid

C14H23BN2O3 — CID 63164732

IUPAC[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid
SMILESCN(C)C1CCN(CCOc2ccc(B(O)O)cc2)C1
InChIInChI=1S/C14H23BN2O3/c1-16(2)13-7-8-17(11-13)9-10-20-14-5-3-12(4-6-14)15(18)19/h3-6,13,18-19H,7-11H2,1-2H3
InChIKeyQYWCMWWCENNBQU-UHFFFAOYSA-N
MW278.16 g/mol
LogP-0.62
Rot. Bonds6

About [4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid

[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid (PubChem CID 63164732) has the molecular formula C14H23BN2O3 and a molecular weight of 278.16 g/mol. Its IUPAC name is [4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid
PubChem CID63164732
Molecular FormulaC14H23BN2O3
Molecular Weight278.16 g/mol
Exact Mass278.18
IUPAC Name[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid
SMILESCN(C)C1CCN(CCOc2ccc(B(O)O)cc2)C1
InChIInChI=1S/C14H23BN2O3/c1-16(2)13-7-8-17(11-13)9-10-20-14-5-3-12(4-6-14)15(18)19/h3-6,13,18-19H,7-11H2,1-2H3
InChIKeyQYWCMWWCENNBQU-UHFFFAOYSA-N
XLogP-0.62
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-aminophenoxy)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166050
1-[2-[4-(aminomethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166233
[4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid
CID 63634672
[4-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]phenyl]boronic acid
CID 63972546
[4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 63159556
2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
CID 43586007
2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide
CID 63164009
1-[2-[4-(aminomethyl)phenoxy]ethyl]-N,N-diethylpyrrolidin-3-amine
CID 63167098
methyl 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzoate
CID 146418738
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
(3S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933726
1-[2-(5-tert-butyl-2-methylphenoxy)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 170113334

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid (CID 63164732) is [4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid is CN(C)C1CCN(CCOc2ccc(B(O)O)cc2)C1.
What is the InChIKey of [4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid?
The InChIKey is QYWCMWWCENNBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O3/c1-16(2)13-7-8-17(11-13)9-10-20-14-5-3-12(4-6-14)15(18)19/h3-6,13,18-19H,7-11H2,1-2H3.
What are the key properties of [4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid?
[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid has a molecular weight of 278.16 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid is sourced from PubChem (CID 63164732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).