N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine

C20H26BNO3 — CID 141485100

IUPACN-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine
SMILESC[C@H](Nc1occ2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C20H26BNO3/c1-12(22-18-15-8-6-5-7-13(15)11-23-18)21-24-17-10-14-9-16(19(14,2)3)20(17,4)25-21/h5-8,11-12,14,16-17,22H,9-10H2,1-4H3/t12-,14-,16-,17+,20-/m0/s1
InChIKeyHMUXTWUGGYGXKR-XIXOBYHESA-N
MW339.24 g/mol
LogP4.50
Rot. Bonds3

About N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine

N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine (PubChem CID 141485100) has the molecular formula C20H26BNO3 and a molecular weight of 339.24 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine
PubChem CID141485100
Molecular FormulaC20H26BNO3
Molecular Weight339.24 g/mol
Exact Mass339.20
IUPAC NameN-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine
SMILESC[C@H](Nc1occ2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C20H26BNO3/c1-12(22-18-15-8-6-5-7-13(15)11-23-18)21-24-17-10-14-9-16(19(14,2)3)20(17,4)25-21/h5-8,11-12,14,16-17,22H,9-10H2,1-4H3/t12-,14-,16-,17+,20-/m0/s1
InChIKeyHMUXTWUGGYGXKR-XIXOBYHESA-N
XLogP4.50
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine?
The IUPAC name of N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine (CID 141485100) is N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine?
The canonical SMILES for N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine is C[C@H](Nc1occ2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine?
The InChIKey is HMUXTWUGGYGXKR-XIXOBYHESA-N. The full InChI is InChI=1S/C20H26BNO3/c1-12(22-18-15-8-6-5-7-13(15)11-23-18)21-24-17-10-14-9-16(19(14,2)3)20(17,4)25-21/h5-8,11-12,14,16-17,22H,9-10H2,1-4H3/t12-,14-,16-,17+,20-/m0/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine?
N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine has a molecular weight of 339.24 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-benzofuran-1-amine is sourced from PubChem (CID 141485100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).