[2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid

C15H24BN3O3 — CID 163431518

IUPAC[2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
SMILESC=C(C)C(=O)NCCCN(Cc1ccccc1B(O)O)NC
InChIInChI=1S/C15H24BN3O3/c1-12(2)15(20)18-9-6-10-19(17-3)11-13-7-4-5-8-14(13)16(21)22/h4-5,7-8,17,21-22H,1,6,9-11H2,2-3H3,(H,18,20)
InChIKeyAQWLCDBQMRSXBY-UHFFFAOYSA-N
MW305.19 g/mol
LogP-0.61
Rot. Bonds9

About [2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid

[2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid (PubChem CID 163431518) has the molecular formula C15H24BN3O3 and a molecular weight of 305.19 g/mol. Its IUPAC name is [2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
PubChem CID163431518
Molecular FormulaC15H24BN3O3
Molecular Weight305.19 g/mol
Exact Mass305.19
IUPAC Name[2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
SMILESC=C(C)C(=O)NCCCN(Cc1ccccc1B(O)O)NC
InChIInChI=1S/C15H24BN3O3/c1-12(2)15(20)18-9-6-10-19(17-3)11-13-7-4-5-8-14(13)16(21)22/h4-5,7-8,17,21-22H,1,6,9-11H2,2-3H3,(H,18,20)
InChIKeyAQWLCDBQMRSXBY-UHFFFAOYSA-N
XLogP-0.61
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid (CID 163431518) is [2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid is C=C(C)C(=O)NCCCN(Cc1ccccc1B(O)O)NC.
What is the InChIKey of [2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid?
The InChIKey is AQWLCDBQMRSXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BN3O3/c1-12(2)15(20)18-9-6-10-19(17-3)11-13-7-4-5-8-14(13)16(21)22/h4-5,7-8,17,21-22H,1,6,9-11H2,2-3H3,(H,18,20).
What are the key properties of [2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid?
[2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid has a molecular weight of 305.19 g/mol, XLogP of -0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 163431518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).