1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone

C17H23NO — CID 142474567

IUPAC1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone
SMILESCC(=O)C1CCCC2(C)c3cc(N)ccc3CCC12
InChIInChI=1S/C17H23NO/c1-11(19)14-4-3-9-17(2)15(14)8-6-12-5-7-13(18)10-16(12)17/h5,7,10,14-15H,3-4,6,8-9,18H2,1-2H3
InChIKeyNYDUTTCAYBUOSM-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.48
Rot. Bonds1

About 1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone

1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone (PubChem CID 142474567) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone
PubChem CID142474567
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone
SMILESCC(=O)C1CCCC2(C)c3cc(N)ccc3CCC12
InChIInChI=1S/C17H23NO/c1-11(19)14-4-3-9-17(2)15(14)8-6-12-5-7-13(18)10-16(12)17/h5,7,10,14-15H,3-4,6,8-9,18H2,1-2H3
InChIKeyNYDUTTCAYBUOSM-UHFFFAOYSA-N
XLogP3.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone?
The IUPAC name of 1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone (CID 142474567) is 1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone.
What is the SMILES notation for 1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone?
The canonical SMILES for 1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone is CC(=O)C1CCCC2(C)c3cc(N)ccc3CCC12.
What is the InChIKey of 1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone?
The InChIKey is NYDUTTCAYBUOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-11(19)14-4-3-9-17(2)15(14)8-6-12-5-7-13(18)10-16(12)17/h5,7,10,14-15H,3-4,6,8-9,18H2,1-2H3.
What are the key properties of 1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone?
1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone has a molecular weight of 257.38 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone is sourced from PubChem (CID 142474567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).