[2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid

C16H26BNO3 — CID 65327680

IUPAC[2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN(C)CC2CCCCC2)c1
InChIInChI=1S/C16H26BNO3/c1-18(11-13-6-4-3-5-7-13)12-14-10-15(21-2)8-9-16(14)17(19)20/h8-10,13,19-20H,3-7,11-12H2,1-2H3
InChIKeyFWGAOOSQRMIKJA-UHFFFAOYSA-N
MW291.20 g/mol
LogP1.39
Rot. Bonds6

About [2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid

[2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid (PubChem CID 65327680) has the molecular formula C16H26BNO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is [2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid
PubChem CID65327680
Molecular FormulaC16H26BNO3
Molecular Weight291.20 g/mol
Exact Mass291.20
IUPAC Name[2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN(C)CC2CCCCC2)c1
InChIInChI=1S/C16H26BNO3/c1-18(11-13-6-4-3-5-7-13)12-14-10-15(21-2)8-9-16(14)17(19)20/h8-10,13,19-20H,3-7,11-12H2,1-2H3
InChIKeyFWGAOOSQRMIKJA-UHFFFAOYSA-N
XLogP1.39
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[cyclopropylmethyl(methyl)amino]methyl]-5-methoxyaniline
CID 115413829
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 65326023
N-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-1-cyclohexyl-N-methylmethanamine
CID 62018368
[2-[[butyl(cyclopropyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65327871
4-methoxy-2-[[methyl(oxan-3-ylmethyl)amino]methyl]aniline
CID 115414154
2-[cyclohexylmethyl(methyl)amino]-1-(4-methoxyphenyl)ethanone
CID 61446447
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62861744
[4-methoxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]boronic acid
CID 65327432
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97278113
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzoic acid
CID 81309673
[4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid
CID 79489171

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid (CID 65327680) is [2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(CN(C)CC2CCCCC2)c1.
What is the InChIKey of [2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid?
The InChIKey is FWGAOOSQRMIKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3/c1-18(11-13-6-4-3-5-7-13)12-14-10-15(21-2)8-9-16(14)17(19)20/h8-10,13,19-20H,3-7,11-12H2,1-2H3.
What are the key properties of [2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid?
[2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid has a molecular weight of 291.20 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclohexylmethyl(methyl)amino]methyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65327680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).