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

C14H19BN2O2 — CID 171191335

IUPAC3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
SMILESCC1(C)OB([C@H](N)c2cccc(C#N)c2)OC1(C)C
InChIInChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)12(17)11-7-5-6-10(8-11)9-16/h5-8,12H,17H2,1-4H3/t12-/m1/s1
InChIKeySRIAPKAZBKFBHU-GFCCVEGCSA-N
MW258.13 g/mol
LogP2.19
Rot. Bonds2

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

3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile (PubChem CID 171191335) has the molecular formula C14H19BN2O2 and a molecular weight of 258.13 g/mol. Its IUPAC name is 3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
PubChem CID171191335
Molecular FormulaC14H19BN2O2
Molecular Weight258.13 g/mol
Exact Mass258.15
IUPAC Name3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
SMILESCC1(C)OB([C@H](N)c2cccc(C#N)c2)OC1(C)C
InChIInChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)12(17)11-7-5-6-10(8-11)9-16/h5-8,12H,17H2,1-4H3/t12-/m1/s1
InChIKeySRIAPKAZBKFBHU-GFCCVEGCSA-N
XLogP2.19
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-amino-2-trimethylsilylethyl)benzonitrile
CID 67325885
(R)-(4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 131181032
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191039
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol
CID 171191531
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137
3-[(1S)-1-amino-3-methylbutyl]benzonitrile
CID 130884549
3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 66513688
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191543
3-[bromo-(3-cyanophenyl)methyl]benzonitrile
CID 22767699
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
The IUPAC name of 3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile (CID 171191335) is 3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile is CC1(C)OB([C@H](N)c2cccc(C#N)c2)OC1(C)C.
What is the InChIKey of 3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
The InChIKey is SRIAPKAZBKFBHU-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)12(17)11-7-5-6-10(8-11)9-16/h5-8,12H,17H2,1-4H3/t12-/m1/s1.
What are the key properties of 3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile has a molecular weight of 258.13 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 171191335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).