1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone

C13H21NO — CID 139355282

IUPAC1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone
SMILESCC(=O)C1=C[C@@H]2[C@H](N)CCC[C@]2(C)CC1
InChIInChI=1S/C13H21NO/c1-9(15)10-5-7-13(2)6-3-4-12(14)11(13)8-10/h8,11-12H,3-7,14H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyUAJRKHDFTGPKRW-JHJVBQTASA-N
MW207.32 g/mol
LogP2.43
Rot. Bonds1

About 1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone

1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone (PubChem CID 139355282) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone
PubChem CID139355282
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone
SMILESCC(=O)C1=C[C@@H]2[C@H](N)CCC[C@]2(C)CC1
InChIInChI=1S/C13H21NO/c1-9(15)10-5-7-13(2)6-3-4-12(14)11(13)8-10/h8,11-12H,3-7,14H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyUAJRKHDFTGPKRW-JHJVBQTASA-N
XLogP2.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone?
The IUPAC name of 1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone (CID 139355282) is 1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone is CC(=O)C1=C[C@@H]2[C@H](N)CCC[C@]2(C)CC1.
What is the InChIKey of 1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone?
The InChIKey is UAJRKHDFTGPKRW-JHJVBQTASA-N. The full InChI is InChI=1S/C13H21NO/c1-9(15)10-5-7-13(2)6-3-4-12(14)11(13)8-10/h8,11-12H,3-7,14H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of 1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone?
1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone has a molecular weight of 207.32 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone is sourced from PubChem (CID 139355282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).