[3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid

C15H25BN2O3 — CID 114087203

IUPAC[3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid
SMILESCC1CN(C)CCCN1CCOc1cccc(B(O)O)c1
InChIInChI=1S/C15H25BN2O3/c1-13-12-17(2)7-4-8-18(13)9-10-21-15-6-3-5-14(11-15)16(19)20/h3,5-6,11,13,19-20H,4,7-10,12H2,1-2H3
InChIKeyMAYFUXRKLDCMQM-UHFFFAOYSA-N
MW292.19 g/mol
LogP-0.23
Rot. Bonds5

About [3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid

[3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid (PubChem CID 114087203) has the molecular formula C15H25BN2O3 and a molecular weight of 292.19 g/mol. Its IUPAC name is [3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid
PubChem CID114087203
Molecular FormulaC15H25BN2O3
Molecular Weight292.19 g/mol
Exact Mass292.20
IUPAC Name[3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid
SMILESCC1CN(C)CCCN1CCOc1cccc(B(O)O)c1
InChIInChI=1S/C15H25BN2O3/c1-13-12-17(2)7-4-8-18(13)9-10-21-15-6-3-5-14(11-15)16(19)20/h3,5-6,11,13,19-20H,4,7-10,12H2,1-2H3
InChIKeyMAYFUXRKLDCMQM-UHFFFAOYSA-N
XLogP-0.23
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 5-0.23
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

[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid
CID 79183713
[3-[2-(2-propylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 83044828
1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane
CID 114087188
[3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 63159555
(2R)-2-methyl-1-(2-phenoxyethyl)aziridine
CID 122210723
[3-(2-cyclopentyloxyethoxy)phenyl]boronic acid
CID 54971026
[3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid
CID 54970934
[3-[2-(cyclohexylmethoxy)ethoxy]phenyl]boronic acid
CID 62383023
[3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid
CID 114248720
[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid
CID 54971054
(2S)-4-[2-(3-chlorophenoxy)ethyl]-1-(2-methoxyethyl)-2-methylpiperazine
CID 95348975
[3-[2-(4-methyl-2-oxo-1-pyridinyl)ethoxy]phenyl]boronic acid
CID 62962131

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid (CID 114087203) is [3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid is CC1CN(C)CCCN1CCOc1cccc(B(O)O)c1.
What is the InChIKey of [3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid?
The InChIKey is MAYFUXRKLDCMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O3/c1-13-12-17(2)7-4-8-18(13)9-10-21-15-6-3-5-14(11-15)16(19)20/h3,5-6,11,13,19-20H,4,7-10,12H2,1-2H3.
What are the key properties of [3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid?
[3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid has a molecular weight of 292.19 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 114087203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).