4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline

C20H27BN2O2 — CID 171191337

IUPAC4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline
SMILESCC1(C)OB([C@H](N)c2ccc(NCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C20H27BN2O2/c1-19(2)20(3,4)25-21(24-19)18(22)16-10-12-17(13-11-16)23-14-15-8-6-5-7-9-15/h5-13,18,23H,14,22H2,1-4H3/t18-/m1/s1
InChIKeyJLTQCPSPNNPTFO-GOSISDBHSA-N
MW338.26 g/mol
LogP3.93
Rot. Bonds5

About 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline

4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline (PubChem CID 171191337) has the molecular formula C20H27BN2O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline.

Molecular Properties

Compound Name4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline
PubChem CID171191337
Molecular FormulaC20H27BN2O2
Molecular Weight338.26 g/mol
Exact Mass338.22
IUPAC Name4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline
SMILESCC1(C)OB([C@H](N)c2ccc(NCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C20H27BN2O2/c1-19(2)20(3,4)25-21(24-19)18(22)16-10-12-17(13-11-16)23-14-15-8-6-5-7-9-15/h5-13,18,23H,14,22H2,1-4H3/t18-/m1/s1
InChIKeyJLTQCPSPNNPTFO-GOSISDBHSA-N
XLogP3.93
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline?
The IUPAC name of 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline (CID 171191337) is 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline.
What is the SMILES notation for 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline?
The canonical SMILES for 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline is CC1(C)OB([C@H](N)c2ccc(NCc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline?
The InChIKey is JLTQCPSPNNPTFO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27BN2O2/c1-19(2)20(3,4)25-21(24-19)18(22)16-10-12-17(13-11-16)23-14-15-8-6-5-7-9-15/h5-13,18,23H,14,22H2,1-4H3/t18-/m1/s1.
What are the key properties of 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline?
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline has a molecular weight of 338.26 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline is sourced from PubChem (CID 171191337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).