[(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine

C16H16BNO3 — CID 140843066

IUPAC[(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine
SMILESNC[C@H]1OB2OCCOc3ccc(-c4ccccc4)c1c32
InChIInChI=1S/C16H16BNO3/c18-10-14-15-12(11-4-2-1-3-5-11)6-7-13-16(15)17(21-14)20-9-8-19-13/h1-7,14H,8-10,18H2/t14-/m1/s1
InChIKeyHKFICRMOHVLBHT-CQSZACIVSA-N
MW281.12 g/mol
LogP1.49
Rot. Bonds2

About [(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine

[(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine (PubChem CID 140843066) has the molecular formula C16H16BNO3 and a molecular weight of 281.12 g/mol. Its IUPAC name is [(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine
PubChem CID140843066
Molecular FormulaC16H16BNO3
Molecular Weight281.12 g/mol
Exact Mass281.12
IUPAC Name[(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine
SMILESNC[C@H]1OB2OCCOc3ccc(-c4ccccc4)c1c32
InChIInChI=1S/C16H16BNO3/c18-10-14-15-12(11-4-2-1-3-5-11)6-7-13-16(15)17(21-14)20-9-8-19-13/h1-7,14H,8-10,18H2/t14-/m1/s1
InChIKeyHKFICRMOHVLBHT-CQSZACIVSA-N
XLogP1.49
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.12
LogP ≤ 51.49
H-Bond Donors ≤ 51
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 [(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine?
The IUPAC name of [(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine (CID 140843066) is [(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine.
What is the SMILES notation for [(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine?
The canonical SMILES for [(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine is NC[C@H]1OB2OCCOc3ccc(-c4ccccc4)c1c32.
What is the InChIKey of [(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine?
The InChIKey is HKFICRMOHVLBHT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16BNO3/c18-10-14-15-12(11-4-2-1-3-5-11)6-7-13-16(15)17(21-14)20-9-8-19-13/h1-7,14H,8-10,18H2/t14-/m1/s1.
What are the key properties of [(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine?
[(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine has a molecular weight of 281.12 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine is sourced from PubChem (CID 140843066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).