4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline

C17H25NO4 — CID 126639447

IUPAC4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline
SMILESCCCCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc(N)c(C)c1
InChIInChI=1S/C17H25NO4/c1-3-4-7-19-14-9-20-17-15(10-21-16(14)17)22-12-5-6-13(18)11(2)8-12/h5-6,8,14-17H,3-4,7,9-10,18H2,1-2H3/t14-,15-,16-,17-/m1/s1
InChIKeyNYIUZQJWYJMZPR-QBPKDAKJSA-N
MW307.39 g/mol
LogP2.31
Rot. Bonds6

About 4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline

4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline (PubChem CID 126639447) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline.

Molecular Properties

Compound Name4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline
PubChem CID126639447
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline
SMILESCCCCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc(N)c(C)c1
InChIInChI=1S/C17H25NO4/c1-3-4-7-19-14-9-20-17-15(10-21-16(14)17)22-12-5-6-13(18)11(2)8-12/h5-6,8,14-17H,3-4,7,9-10,18H2,1-2H3/t14-,15-,16-,17-/m1/s1
InChIKeyNYIUZQJWYJMZPR-QBPKDAKJSA-N
XLogP2.31
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline?
The IUPAC name of 4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline (CID 126639447) is 4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline.
What is the SMILES notation for 4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline?
The canonical SMILES for 4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline is CCCCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc(N)c(C)c1.
What is the InChIKey of 4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline?
The InChIKey is NYIUZQJWYJMZPR-QBPKDAKJSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-4-7-19-14-9-20-17-15(10-21-16(14)17)22-12-5-6-13(18)11(2)8-12/h5-6,8,14-17H,3-4,7,9-10,18H2,1-2H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of 4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline?
4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline has a molecular weight of 307.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-methylaniline is sourced from PubChem (CID 126639447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).