[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid

C13H21BN2O2 — CID 54971146

IUPAC[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
SMILESCN1CCCN(Cc2cccc(B(O)O)c2)CC1
InChIInChI=1S/C13H21BN2O2/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(10-12)14(17)18/h2,4-5,10,17-18H,3,6-9,11H2,1H3
InChIKeyGZSCMOCHPPHWNZ-UHFFFAOYSA-N
MW248.14 g/mol
LogP-0.50
Rot. Bonds3

About [3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid

[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid (PubChem CID 54971146) has the molecular formula C13H21BN2O2 and a molecular weight of 248.14 g/mol. Its IUPAC name is [3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
PubChem CID54971146
Molecular FormulaC13H21BN2O2
Molecular Weight248.14 g/mol
Exact Mass248.17
IUPAC Name[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
SMILESCN1CCCN(Cc2cccc(B(O)O)c2)CC1
InChIInChI=1S/C13H21BN2O2/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(10-12)14(17)18/h2,4-5,10,17-18H,3,6-9,11H2,1H3
InChIKeyGZSCMOCHPPHWNZ-UHFFFAOYSA-N
XLogP-0.50
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 5-0.50
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

1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
[3-(morpholin-4-ylmethyl)phenyl]boronic acid
CID 11031409
[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785031
N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62419784
[3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid
CID 63972357
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium
CID 58832495
[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 20651358
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide
CID 82135769
[3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 62888648
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid (CID 54971146) is [3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid is CN1CCCN(Cc2cccc(B(O)O)c2)CC1.
What is the InChIKey of [3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid?
The InChIKey is GZSCMOCHPPHWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O2/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(10-12)14(17)18/h2,4-5,10,17-18H,3,6-9,11H2,1H3.
What are the key properties of [3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid?
[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid has a molecular weight of 248.14 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54971146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).