[2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid

C10H17BN2O2 — CID 22945113

IUPAC[2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid
SMILESCN(C)C(CN)c1ccccc1B(O)O
InChIInChI=1S/C10H17BN2O2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11(14)15/h3-6,10,14-15H,7,12H2,1-2H3
InChIKeyLHRIEDBLAQCFLA-UHFFFAOYSA-N
MW208.07 g/mol
LogP-1.07
Rot. Bonds4

About [2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid

[2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid (PubChem CID 22945113) has the molecular formula C10H17BN2O2 and a molecular weight of 208.07 g/mol. Its IUPAC name is [2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid
PubChem CID22945113
Molecular FormulaC10H17BN2O2
Molecular Weight208.07 g/mol
Exact Mass208.14
IUPAC Name[2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid
SMILESCN(C)C(CN)c1ccccc1B(O)O
InChIInChI=1S/C10H17BN2O2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11(14)15/h3-6,10,14-15H,7,12H2,1-2H3
InChIKeyLHRIEDBLAQCFLA-UHFFFAOYSA-N
XLogP-1.07
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)-N,N,3-trimethylbutane-1,4-diamine
CID 116905528
1-(2-methoxy-5-methylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82283769
1-(2,5-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 16642877
(1R)-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 7127584
1-(4-tert-butyl-2-methylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82496475
N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 3842630
[2-(aminomethyl)phenyl]boronic acid;hydrochloride
CID 46738919
1-[[2-amino-1-(2-chlorophenyl)ethyl]-methylamino]propan-2-ol
CID 62333644
5-[[2-amino-1-(2-chlorophenyl)ethyl]-methylamino]pentan-1-ol
CID 107198381
N,N-dimethyl-1-(4-phenylsulfanylphenyl)ethane-1,2-diamine
CID 155070359
1-(4-chloro-2-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 114842824
(1R)-N,N-diethyl-1-(2-methylphenyl)ethane-1,2-diamine
CID 93489617

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid?
The IUPAC name of [2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid (CID 22945113) is [2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid?
The canonical SMILES for [2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid is CN(C)C(CN)c1ccccc1B(O)O.
What is the InChIKey of [2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid?
The InChIKey is LHRIEDBLAQCFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11(14)15/h3-6,10,14-15H,7,12H2,1-2H3.
What are the key properties of [2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid?
[2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid has a molecular weight of 208.07 g/mol, XLogP of -1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-1-(dimethylamino)ethyl]phenyl]boronic acid is sourced from PubChem (CID 22945113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).