1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one

C12H19NO — CID 174333440

IUPAC1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one
SMILESCCC(=O)/C1=C/CC(C)/N=C\CC1C
InChIInChI=1S/C12H19NO/c1-4-12(14)11-6-5-10(3)13-8-7-9(11)2/h6,8-10H,4-5,7H2,1-3H3/b11-6+,13-8-
InChIKeyYZZNSAHUHRLOPK-FZRNBKDTSA-N
MW193.29 g/mol
LogP2.78
Rot. Bonds2

About 1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one

1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one (PubChem CID 174333440) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one
PubChem CID174333440
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one
SMILESCCC(=O)/C1=C/CC(C)/N=C\CC1C
InChIInChI=1S/C12H19NO/c1-4-12(14)11-6-5-10(3)13-8-7-9(11)2/h6,8-10H,4-5,7H2,1-3H3/b11-6+,13-8-
InChIKeyYZZNSAHUHRLOPK-FZRNBKDTSA-N
XLogP2.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one?
The IUPAC name of 1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one (CID 174333440) is 1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one.
What is the SMILES notation for 1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one?
The canonical SMILES for 1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one is CCC(=O)/C1=C/CC(C)/N=C\CC1C.
What is the InChIKey of 1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one?
The InChIKey is YZZNSAHUHRLOPK-FZRNBKDTSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-12(14)11-6-5-10(3)13-8-7-9(11)2/h6,8-10H,4-5,7H2,1-3H3/b11-6+,13-8-.
What are the key properties of 1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one?
1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E)-2,6-dimethyl-2,3,6,7-tetrahydroazocin-5-yl]propan-1-one is sourced from PubChem (CID 174333440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).