[2-[2-(diethylamino)ethoxy]phenyl]boronic acid

C12H20BNO3 — CID 43145279

IUPAC[2-[2-(diethylamino)ethoxy]phenyl]boronic acid
SMILESCCN(CC)CCOc1ccccc1B(O)O
InChIInChI=1S/C12H20BNO3/c1-3-14(4-2)9-10-17-12-8-6-5-7-11(12)13(15)16/h5-8,15-16H,3-4,9-10H2,1-2H3
InChIKeyDNSQMGNHBMFBKH-UHFFFAOYSA-N
MW237.11 g/mol
LogP0.09
Rot. Bonds7

About [2-[2-(diethylamino)ethoxy]phenyl]boronic acid

[2-[2-(diethylamino)ethoxy]phenyl]boronic acid (PubChem CID 43145279) has the molecular formula C12H20BNO3 and a molecular weight of 237.11 g/mol. Its IUPAC name is [2-[2-(diethylamino)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[2-(diethylamino)ethoxy]phenyl]boronic acid
PubChem CID43145279
Molecular FormulaC12H20BNO3
Molecular Weight237.11 g/mol
Exact Mass237.15
IUPAC Name[2-[2-(diethylamino)ethoxy]phenyl]boronic acid
SMILESCCN(CC)CCOc1ccccc1B(O)O
InChIInChI=1S/C12H20BNO3/c1-3-14(4-2)9-10-17-12-8-6-5-7-11(12)13(15)16/h5-8,15-16H,3-4,9-10H2,1-2H3
InChIKeyDNSQMGNHBMFBKH-UHFFFAOYSA-N
XLogP0.09
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 50.09
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

(2-propoxyphenyl)boronic acid
CID 4219796
(2-ethoxyphenyl)boronic acid
CID 2734902
[2-(4-methoxybutoxy)phenyl]boronic acid
CID 104648198
2-[2-(aminomethyl)phenoxy]-N,N-diethylethanamine
CID 16787209
(1S)-1-[2-[2-(diethylamino)ethoxy]phenyl]propan-1-ol
CID 78930393
1-[2-[2-(diethylamino)ethoxy]phenyl]propan-1-one;hydrobromide
CID 117068814
2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane
CID 22114543
(NE)-N-[1-[2-[2-(diethylamino)ethoxy]phenyl]propylidene]hydroxylamine
CID 43185548
1-[2-[2-(diethylamino)ethoxy]phenyl]butan-1-one
CID 30287
2-(2,6-dimethylphenoxy)-N,N-diethylethanamine;hydrobromide
CID 3052735
N,N-diethyl-2-[2-(2-methylphenoxy)ethoxy]ethanamine
CID 31196232
1-[2-[2-(diethylamino)ethoxy]phenyl]-N-methylpropan-1-amine
CID 43279062

Frequently Asked Questions

What is the IUPAC name of [2-[2-(diethylamino)ethoxy]phenyl]boronic acid?
The IUPAC name of [2-[2-(diethylamino)ethoxy]phenyl]boronic acid (CID 43145279) is [2-[2-(diethylamino)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [2-[2-(diethylamino)ethoxy]phenyl]boronic acid?
The canonical SMILES for [2-[2-(diethylamino)ethoxy]phenyl]boronic acid is CCN(CC)CCOc1ccccc1B(O)O.
What is the InChIKey of [2-[2-(diethylamino)ethoxy]phenyl]boronic acid?
The InChIKey is DNSQMGNHBMFBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO3/c1-3-14(4-2)9-10-17-12-8-6-5-7-11(12)13(15)16/h5-8,15-16H,3-4,9-10H2,1-2H3.
What are the key properties of [2-[2-(diethylamino)ethoxy]phenyl]boronic acid?
[2-[2-(diethylamino)ethoxy]phenyl]boronic acid has a molecular weight of 237.11 g/mol, XLogP of 0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(diethylamino)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 43145279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).