(3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine

C8H15NO — CID 100664845

IUPAC(3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine
SMILESN[C@@H]1CO[C@@H]2CCCC[C@H]12
InChIInChI=1S/C8H15NO/c9-7-5-10-8-4-2-1-3-6(7)8/h6-8H,1-5,9H2/t6-,7-,8-/m1/s1
InChIKeyFYMJEFWEIOLRER-BWZBUEFSSA-N
MW141.21 g/mol
LogP0.90
Rot. Bonds

About (3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine

(3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine (PubChem CID 100664845) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is (3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name(3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine
PubChem CID100664845
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name(3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine
SMILESN[C@@H]1CO[C@@H]2CCCC[C@H]12
InChIInChI=1S/C8H15NO/c9-7-5-10-8-4-2-1-3-6(7)8/h6-8H,1-5,9H2/t6-,7-,8-/m1/s1
InChIKeyFYMJEFWEIOLRER-BWZBUEFSSA-N
XLogP0.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine with MolForge

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-amine
CID 82418057
2-(oxolan-2-yl)cyclopentan-1-amine
CID 45098422
(3S,3aR,9aR)-3-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]furan
CID 101159206
(3R,3aR,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 89392959
(3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid
CID 124748850
(1S,6S,7S)-2-oxabicyclo[4.2.0]octan-7-amine
CID 97308025
2-oxatricyclo[5.4.0.04,8]undecane
CID 91210751
(1S,6R)-2-oxabicyclo[4.2.0]octan-7-amine
CID 136589254
(6aR)-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-amine
CID 158892420
N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-amine
CID 166968771
(3aR,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-amine
CID 97302678
2-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 59720902

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine?
The IUPAC name of (3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine (CID 100664845) is (3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine.
What is the SMILES notation for (3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine?
The canonical SMILES for (3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine is N[C@@H]1CO[C@@H]2CCCC[C@H]12.
What is the InChIKey of (3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine?
The InChIKey is FYMJEFWEIOLRER-BWZBUEFSSA-N. The full InChI is InChI=1S/C8H15NO/c9-7-5-10-8-4-2-1-3-6(7)8/h6-8H,1-5,9H2/t6-,7-,8-/m1/s1.
What are the key properties of (3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine?
(3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine has a molecular weight of 141.21 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine is sourced from PubChem (CID 100664845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).