[3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene

C16H29BN2O2 — CID 177314769

IUPAC[3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene
SMILESC=C(C)C.CNCCCNCc1ccc(B(O)O)cc1C
InChIInChI=1S/C12H21BN2O2.C4H8/c1-10-8-12(13(16)17)5-4-11(10)9-15-7-3-6-14-2;1-4(2)3/h4-5,8,14-17H,3,6-7,9H2,1-2H3;1H2,2-3H3
InChIKeyFDNSMQPHRHCWSE-UHFFFAOYSA-N
MW292.23 g/mol
LogP0.96
Rot. Bonds7

About [3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene

[3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene (PubChem CID 177314769) has the molecular formula C16H29BN2O2 and a molecular weight of 292.23 g/mol. Its IUPAC name is [3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene.

Molecular Properties

Compound Name[3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene
PubChem CID177314769
Molecular FormulaC16H29BN2O2
Molecular Weight292.23 g/mol
Exact Mass292.23
IUPAC Name[3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene
SMILESC=C(C)C.CNCCCNCc1ccc(B(O)O)cc1C
InChIInChI=1S/C12H21BN2O2.C4H8/c1-10-8-12(13(16)17)5-4-11(10)9-15-7-3-6-14-2;1-4(2)3/h4-5,8,14-17H,3,6-7,9H2,1-2H3;1H2,2-3H3
InChIKeyFDNSMQPHRHCWSE-UHFFFAOYSA-N
XLogP0.96
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene?
The IUPAC name of [3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene (CID 177314769) is [3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene.
What is the SMILES notation for [3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene?
The canonical SMILES for [3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene is C=C(C)C.CNCCCNCc1ccc(B(O)O)cc1C.
What is the InChIKey of [3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene?
The InChIKey is FDNSMQPHRHCWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN2O2.C4H8/c1-10-8-12(13(16)17)5-4-11(10)9-15-7-3-6-14-2;1-4(2)3/h4-5,8,14-17H,3,6-7,9H2,1-2H3;1H2,2-3H3.
What are the key properties of [3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene?
[3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene has a molecular weight of 292.23 g/mol, XLogP of 0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[3-(methylamino)propylamino]methyl]phenyl]boronic acid;2-methylprop-1-ene is sourced from PubChem (CID 177314769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).