[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine

C9H17NO — CID 124746900

IUPAC[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESNC[C@@H]1CCC[C@H]2OCC[C@@H]12
InChIInChI=1S/C9H17NO/c10-6-7-2-1-3-9-8(7)4-5-11-9/h7-9H,1-6,10H2/t7-,8-,9+/m0/s1
InChIKeyOKGYYVLOLRPIPP-XHNCKOQMSA-N
MW155.24 g/mol
LogP1.15
Rot. Bonds1

About [(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine

[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine (PubChem CID 124746900) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is [(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.

Molecular Properties

Compound Name[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
PubChem CID124746900
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESNC[C@@H]1CCC[C@H]2OCC[C@@H]12
InChIInChI=1S/C9H17NO/c10-6-7-2-1-3-9-8(7)4-5-11-9/h7-9H,1-6,10H2/t7-,8-,9+/m0/s1
InChIKeyOKGYYVLOLRPIPP-XHNCKOQMSA-N
XLogP1.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine with MolForge

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Related Compounds

[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 124676363
2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid
CID 124676375
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-amine
CID 82418057
[2-(oxolan-2-yl)oxolan-3-yl]methanamine
CID 82837467
methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate
CID 124744774
2-(oxolan-2-yl)cyclopentan-1-amine
CID 45098422
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethanamine
CID 22484494
(4R,4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-ol
CID 96636936
N-(cyclopentylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 115908118
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride
CID 119345592
[(1R,5R,6S)-2-oxabicyclo[3.1.0]hexan-6-yl]methanamine
CID 124555816
[(1R,5R,6R)-2-oxabicyclo[3.1.0]hexan-6-yl]methanamine
CID 96848250

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The IUPAC name of [(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine (CID 124746900) is [(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.
What is the SMILES notation for [(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The canonical SMILES for [(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine is NC[C@@H]1CCC[C@H]2OCC[C@@H]12.
What is the InChIKey of [(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The InChIKey is OKGYYVLOLRPIPP-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H17NO/c10-6-7-2-1-3-9-8(7)4-5-11-9/h7-9H,1-6,10H2/t7-,8-,9+/m0/s1.
What are the key properties of [(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine has a molecular weight of 155.24 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine is sourced from PubChem (CID 124746900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).