1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine

C16H29NO — CID 145100252

IUPAC1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine
SMILESCC1OC(C)C2(N)CC3CCCCC3(C)CC12C
InChIInChI=1S/C16H29NO/c1-11-15(4)10-14(3)8-6-5-7-13(14)9-16(15,17)12(2)18-11/h11-13H,5-10,17H2,1-4H3
InChIKeyUCFXSQFIYHJHRE-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.49
Rot. Bonds

About 1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine

1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine (PubChem CID 145100252) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine.

Molecular Properties

Compound Name1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine
PubChem CID145100252
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine
SMILESCC1OC(C)C2(N)CC3CCCCC3(C)CC12C
InChIInChI=1S/C16H29NO/c1-11-15(4)10-14(3)8-6-5-7-13(14)9-16(15,17)12(2)18-11/h11-13H,5-10,17H2,1-4H3
InChIKeyUCFXSQFIYHJHRE-UHFFFAOYSA-N
XLogP3.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine?
The IUPAC name of 1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine (CID 145100252) is 1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine.
What is the SMILES notation for 1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine?
The canonical SMILES for 1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine is CC1OC(C)C2(N)CC3CCCCC3(C)CC12C.
What is the InChIKey of 1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine?
The InChIKey is UCFXSQFIYHJHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-11-15(4)10-14(3)8-6-5-7-13(14)9-16(15,17)12(2)18-11/h11-13H,5-10,17H2,1-4H3.
What are the key properties of 1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine?
1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine has a molecular weight of 251.41 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4a-tetramethyl-3,4,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-9a-amine is sourced from PubChem (CID 145100252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).