[2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid

C16H20BNO2 — CID 11369216

IUPAC[2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid
SMILESC[C@@H](c1ccccc1)N(C)Cc1ccccc1B(O)O
InChIInChI=1S/C16H20BNO2/c1-13(14-8-4-3-5-9-14)18(2)12-15-10-6-7-11-16(15)17(19)20/h3-11,13,19-20H,12H2,1-2H3/t13-/m0/s1
InChIKeyNHAKJDZTMDYGBP-ZDUSSCGKSA-N
MW269.15 g/mol
LogP1.56
Rot. Bonds5

About [2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid

[2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid (PubChem CID 11369216) has the molecular formula C16H20BNO2 and a molecular weight of 269.15 g/mol. Its IUPAC name is [2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid
PubChem CID11369216
Molecular FormulaC16H20BNO2
Molecular Weight269.15 g/mol
Exact Mass269.16
IUPAC Name[2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid
SMILESC[C@@H](c1ccccc1)N(C)Cc1ccccc1B(O)O
InChIInChI=1S/C16H20BNO2/c1-13(14-8-4-3-5-9-14)18(2)12-15-10-6-7-11-16(15)17(19)20/h3-11,13,19-20H,12H2,1-2H3/t13-/m0/s1
InChIKeyNHAKJDZTMDYGBP-ZDUSSCGKSA-N
XLogP1.56
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid (CID 11369216) is [2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid is C[C@@H](c1ccccc1)N(C)Cc1ccccc1B(O)O.
What is the InChIKey of [2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid?
The InChIKey is NHAKJDZTMDYGBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BNO2/c1-13(14-8-4-3-5-9-14)18(2)12-15-10-6-7-11-16(15)17(19)20/h3-11,13,19-20H,12H2,1-2H3/t13-/m0/s1.
What are the key properties of [2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid?
[2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid has a molecular weight of 269.15 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 11369216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).