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

C9H18ClNO — CID 138008248

IUPAC[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride
SMILESCl.NCC1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C9H17NO.ClH/c10-6-8-5-7-3-1-2-4-9(7)11-8;/h7-9H,1-6,10H2;1H/t7-,8?,9+;/m0./s1
InChIKeyPZJIURNIUGKMGI-MNAUWRAQSA-N
MW191.70 g/mol
LogP1.71
Rot. Bonds1

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

[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride (PubChem CID 138008248) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is [(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride
PubChem CID138008248
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride
SMILESCl.NCC1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C9H17NO.ClH/c10-6-8-5-7-3-1-2-4-9(7)11-8;/h7-9H,1-6,10H2;1H/t7-,8?,9+;/m0./s1
InChIKeyPZJIURNIUGKMGI-MNAUWRAQSA-N
XLogP1.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride?
The IUPAC name of [(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride (CID 138008248) is [(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride?
The canonical SMILES for [(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride is Cl.NCC1C[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of [(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride?
The InChIKey is PZJIURNIUGKMGI-MNAUWRAQSA-N. The full InChI is InChI=1S/C9H17NO.ClH/c10-6-8-5-7-3-1-2-4-9(7)11-8;/h7-9H,1-6,10H2;1H/t7-,8?,9+;/m0./s1.
What are the key properties of [(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride?
[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride has a molecular weight of 191.70 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 138008248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).