[2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid

C14H21BN2O3 — CID 25052261

IUPAC[2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid
SMILESC=C(C)C(=O)NCCCNCc1ccccc1B(O)O
InChIInChI=1S/C14H21BN2O3/c1-11(2)14(18)17-9-5-8-16-10-12-6-3-4-7-13(12)15(19)20/h3-4,6-7,16,19-20H,1,5,8-10H2,2H3,(H,17,18)
InChIKeyURDPQVVNVMCDDC-UHFFFAOYSA-N
MW276.15 g/mol
LogP-0.46
Rot. Bonds8

About [2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid

[2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid (PubChem CID 25052261) has the molecular formula C14H21BN2O3 and a molecular weight of 276.15 g/mol. Its IUPAC name is [2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid
PubChem CID25052261
Molecular FormulaC14H21BN2O3
Molecular Weight276.15 g/mol
Exact Mass276.16
IUPAC Name[2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid
SMILESC=C(C)C(=O)NCCCNCc1ccccc1B(O)O
InChIInChI=1S/C14H21BN2O3/c1-11(2)14(18)17-9-5-8-16-10-12-6-3-4-7-13(12)15(19)20/h3-4,6-7,16,19-20H,1,5,8-10H2,2H3,(H,17,18)
InChIKeyURDPQVVNVMCDDC-UHFFFAOYSA-N
XLogP-0.46
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 5-0.46
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid with MolForge

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Related Compounds

[2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
CID 163431518
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173
N-[3-(benzenesulfonamido)propyl]-2-methylprop-2-enamide
CID 91692817
2-methyl-N-[6-(propylamino)hexyl]prop-2-enamide
CID 18464100
[2-[[2-[(2-boronophenyl)methylamino]ethyl-[2-[(2-boronophenyl)methyl-[2-[(2-boronophenyl)methylamino]ethyl]amino]ethyl]amino]methyl]phenyl]boronic acid
CID 101238399
3-[(2-hydroxyphenyl)methylamino]propyl 2-methylprop-2-enoate
CID 69343341
2-methyl-N-[3-[3-[3-(3-methylbuta-1,3-dien-2-ylamino)propylamino]buta-1,3-dien-2-ylamino]propyl]prop-2-enamide
CID 166886440
N-(3-bromopropyl)-2-methylprop-2-enamide
CID 86134938
N-dodecyl-2-methylprop-2-enamide;styrene
CID 174861897
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175
CID 153385010
CID 153385010
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid (CID 25052261) is [2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid is C=C(C)C(=O)NCCCNCc1ccccc1B(O)O.
What is the InChIKey of [2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid?
The InChIKey is URDPQVVNVMCDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O3/c1-11(2)14(18)17-9-5-8-16-10-12-6-3-4-7-13(12)15(19)20/h3-4,6-7,16,19-20H,1,5,8-10H2,2H3,(H,17,18).
What are the key properties of [2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid?
[2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid has a molecular weight of 276.15 g/mol, XLogP of -0.46, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 25052261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).