1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine

C12H21NO — CID 130736310

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine
SMILESNC1(CC2CC3CCCCC3O2)CC1
InChIInChI=1S/C12H21NO/c13-12(5-6-12)8-10-7-9-3-1-2-4-11(9)14-10/h9-11H,1-8,13H2
InChIKeyCPWRCDFGGUSHCT-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.22
Rot. Bonds2

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

1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine (PubChem CID 130736310) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine
PubChem CID130736310
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine
SMILESNC1(CC2CC3CCCCC3O2)CC1
InChIInChI=1S/C12H21NO/c13-12(5-6-12)8-10-7-9-3-1-2-4-11(9)14-10/h9-11H,1-8,13H2
InChIKeyCPWRCDFGGUSHCT-UHFFFAOYSA-N
XLogP2.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine (CID 130736310) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine is NC1(CC2CC3CCCCC3O2)CC1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine?
The InChIKey is CPWRCDFGGUSHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c13-12(5-6-12)8-10-7-9-3-1-2-4-11(9)14-10/h9-11H,1-8,13H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine?
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl)cyclopropan-1-amine is sourced from PubChem (CID 130736310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).