[4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid

C9H14BNO5 — CID 174501310

IUPAC[4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid
SMILESCOc1cc(OB(O)O)cc(OC)c1CN
InChIInChI=1S/C9H14BNO5/c1-14-8-3-6(16-10(12)13)4-9(15-2)7(8)5-11/h3-4,12-13H,5,11H2,1-2H3
InChIKeyQDYANFUGWZKIGT-UHFFFAOYSA-N
MW227.03 g/mol
LogP-0.49
Rot. Bonds5

About [4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid

[4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid (PubChem CID 174501310) has the molecular formula C9H14BNO5 and a molecular weight of 227.03 g/mol. Its IUPAC name is [4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid.

Molecular Properties

Compound Name[4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid
PubChem CID174501310
Molecular FormulaC9H14BNO5
Molecular Weight227.03 g/mol
Exact Mass227.10
IUPAC Name[4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid
SMILESCOc1cc(OB(O)O)cc(OC)c1CN
InChIInChI=1S/C9H14BNO5/c1-14-8-3-6(16-10(12)13)4-9(15-2)7(8)5-11/h3-4,12-13H,5,11H2,1-2H3
InChIKeyQDYANFUGWZKIGT-UHFFFAOYSA-N
XLogP-0.49
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.03
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2,6-dimethoxyphenyl)methanamine
CID 130139852
(2,6-dimethoxy-4-methylphenyl)methanamine
CID 58024962
(3,4-difluoro-5-methoxyphenoxy)boronic acid
CID 142794530
4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
CID 68627883
[2,4-dimethoxy-6-(methoxymethyl)phenyl]methanamine
CID 117301737
(4-bromo-2-iodo-6-methoxyphenyl)methanamine
CID 171018102
(2,3-diethyl-4-methoxyphenoxy)boronic acid
CID 54089245
N'-methyl-N'-[(2,4,6-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 55103553
(2,4,6-triethoxyphenyl)methanamine
CID 95421482
4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
CID 171014130
2-(iodomethyl)-1,3,5-trimethoxybenzene
CID 10946751
(4-methoxy-2,6-dimethylphenyl)methanamine
CID 82266532

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid?
The IUPAC name of [4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid (CID 174501310) is [4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid.
What is the SMILES notation for [4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid?
The canonical SMILES for [4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid is COc1cc(OB(O)O)cc(OC)c1CN.
What is the InChIKey of [4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid?
The InChIKey is QDYANFUGWZKIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO5/c1-14-8-3-6(16-10(12)13)4-9(15-2)7(8)5-11/h3-4,12-13H,5,11H2,1-2H3.
What are the key properties of [4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid?
[4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid has a molecular weight of 227.03 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid is sourced from PubChem (CID 174501310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).