[4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid

C10H16BNO2 — CID 99773385

IUPAC[4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid
SMILESC[C@H](c1ccc(B(O)O)cc1)N(C)C
InChIInChI=1S/C10H16BNO2/c1-8(12(2)3)9-4-6-10(7-5-9)11(13)14/h4-8,13-14H,1-3H3/t8-/m1/s1
InChIKeyJOQIQQHUDZSBAF-MRVPVSSYSA-N
MW193.05 g/mol
LogP-0.01
Rot. Bonds3

About [4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid

[4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid (PubChem CID 99773385) has the molecular formula C10H16BNO2 and a molecular weight of 193.05 g/mol. Its IUPAC name is [4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid
PubChem CID99773385
Molecular FormulaC10H16BNO2
Molecular Weight193.05 g/mol
Exact Mass193.13
IUPAC Name[4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid
SMILESC[C@H](c1ccc(B(O)O)cc1)N(C)C
InChIInChI=1S/C10H16BNO2/c1-8(12(2)3)9-4-6-10(7-5-9)11(13)14/h4-8,13-14H,1-3H3/t8-/m1/s1
InChIKeyJOQIQQHUDZSBAF-MRVPVSSYSA-N
XLogP-0.01
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.05
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(dimethylamino)ethyl]phenol
CID 3029886
[4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid
CID 153280618
(1S)-N,N-dimethyl-1-phenylethanamine
CID 2724276
[4-(difluoromethyl)phenyl]boronic acid;ethane
CID 176922296
(4-hexan-2-ylphenyl)boronic acid
CID 178076965
(1S)-N,N-dimethyl-1-phenylethanamine;hydrochloride
CID 141121906
N,N-dimethyl-1-(4-propan-2-yloxyphenyl)ethanamine
CID 116914623
[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid
CID 54970676
acetonitrile;[4-(dimethylamino)phenyl]boronic acid
CID 159831802
(4-aminophenyl)boronic acid
CID 2734615
[4-(difluoromethyl)phenyl]boronic acid;formaldehyde
CID 168963181
[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]boronic acid
CID 91759185

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid?
The IUPAC name of [4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid (CID 99773385) is [4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid?
The canonical SMILES for [4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid is C[C@H](c1ccc(B(O)O)cc1)N(C)C.
What is the InChIKey of [4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid?
The InChIKey is JOQIQQHUDZSBAF-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16BNO2/c1-8(12(2)3)9-4-6-10(7-5-9)11(13)14/h4-8,13-14H,1-3H3/t8-/m1/s1.
What are the key properties of [4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid?
[4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid has a molecular weight of 193.05 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid is sourced from PubChem (CID 99773385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).