[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid

C14H24BNO3 — CID 63967318

IUPAC[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCCC(C)(C)N(C)Cc1cc(B(O)O)ccc1OC
InChIInChI=1S/C14H24BNO3/c1-6-14(2,3)16(4)10-11-9-12(15(17)18)7-8-13(11)19-5/h7-9,17-18H,6,10H2,1-5H3
InChIKeyKHSRPKFJTUPXQW-UHFFFAOYSA-N
MW265.16 g/mol
LogP1.00
Rot. Bonds6

About [4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid

[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid (PubChem CID 63967318) has the molecular formula C14H24BNO3 and a molecular weight of 265.16 g/mol. Its IUPAC name is [4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
PubChem CID63967318
Molecular FormulaC14H24BNO3
Molecular Weight265.16 g/mol
Exact Mass265.18
IUPAC Name[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCCC(C)(C)N(C)Cc1cc(B(O)O)ccc1OC
InChIInChI=1S/C14H24BNO3/c1-6-14(2,3)16(4)10-11-9-12(15(17)18)7-8-13(11)19-5/h7-9,17-18H,6,10H2,1-5H3
InChIKeyKHSRPKFJTUPXQW-UHFFFAOYSA-N
XLogP1.00
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.16
LogP ≤ 51.00
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-[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]ethanone
CID 63965306
[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid
CID 63699064
[3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
CID 63964230
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N,2-dimethylbutan-2-amine
CID 63982927
N-[[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 63982071
[3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid
CID 54969280
[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754390
2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134117
2-[(3-ethyl-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133450
2-[(2-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115882414
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042414

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid (CID 63967318) is [4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid is CCC(C)(C)N(C)Cc1cc(B(O)O)ccc1OC.
What is the InChIKey of [4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is KHSRPKFJTUPXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BNO3/c1-6-14(2,3)16(4)10-11-9-12(15(17)18)7-8-13(11)19-5/h7-9,17-18H,6,10H2,1-5H3.
What are the key properties of [4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid?
[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 265.16 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 63967318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).