(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

C14H20BNO4 — CID 171191395

IUPAC(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@H](N)c2cccc3c2OCO3)OC1(C)C
InChIInChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)12(16)9-6-5-7-10-11(9)18-8-17-10/h5-7,12H,8,16H2,1-4H3/t12-/m1/s1
InChIKeyUCYLIZOMDDPTTJ-GFCCVEGCSA-N
MW277.13 g/mol
LogP2.05
Rot. Bonds2

About (S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191395) has the molecular formula C14H20BNO4 and a molecular weight of 277.13 g/mol. Its IUPAC name is (S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191395
Molecular FormulaC14H20BNO4
Molecular Weight277.13 g/mol
Exact Mass277.15
IUPAC Name(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@H](N)c2cccc3c2OCO3)OC1(C)C
InChIInChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)12(16)9-6-5-7-10-11(9)18-8-17-10/h5-7,12H,8,16H2,1-4H3/t12-/m1/s1
InChIKeyUCYLIZOMDDPTTJ-GFCCVEGCSA-N
XLogP2.05
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
CID 171191325
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
CID 130857097
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171190955
(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191384
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid
CID 171190999

Frequently Asked Questions

What is the IUPAC name of (S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191395) is (S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is CC1(C)OB([C@H](N)c2cccc3c2OCO3)OC1(C)C.
What is the InChIKey of (S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is UCYLIZOMDDPTTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)12(16)9-6-5-7-10-11(9)18-8-17-10/h5-7,12H,8,16H2,1-4H3/t12-/m1/s1.
What are the key properties of (S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 277.13 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).