(3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine

C14H19NO2 — CID 70367453

IUPAC(3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine
SMILESC[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1
InChIInChI=1S/C14H19NO2/c1-10-8-16-14-12(9-17-13(10)14)15-7-11-5-3-2-4-6-11/h2-6,10,12-15H,7-9H2,1H3/t10-,12-,13+,14+/m0/s1
InChIKeyFBGGSCIXKBKWJP-SCUASFONSA-N
MW233.31 g/mol
LogP1.58
Rot. Bonds3

About (3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine

(3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine (PubChem CID 70367453) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine
PubChem CID70367453
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine
SMILESC[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1
InChIInChI=1S/C14H19NO2/c1-10-8-16-14-12(9-17-13(10)14)15-7-11-5-3-2-4-6-11/h2-6,10,12-15H,7-9H2,1H3/t10-,12-,13+,14+/m0/s1
InChIKeyFBGGSCIXKBKWJP-SCUASFONSA-N
XLogP1.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine?
The IUPAC name of (3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine (CID 70367453) is (3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine.
What is the SMILES notation for (3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine?
The canonical SMILES for (3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine is C[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1.
What is the InChIKey of (3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine?
The InChIKey is FBGGSCIXKBKWJP-SCUASFONSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-8-16-14-12(9-17-13(10)14)15-7-11-5-3-2-4-6-11/h2-6,10,12-15H,7-9H2,1H3/t10-,12-,13+,14+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine?
(3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine has a molecular weight of 233.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-N-benzyl-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-amine is sourced from PubChem (CID 70367453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).