3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine

C11H19NO — CID 177319750

IUPAC3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
SMILESC/C1=C(\CCCN)O/C=C\CCC1
InChIInChI=1S/C11H19NO/c1-10-6-3-2-4-9-13-11(10)7-5-8-12/h4,9H,2-3,5-8,12H2,1H3/b9-4-,11-10-
InChIKeyJFBIQDYHEZTYHC-ISIMONSRSA-N
MW181.28 g/mol
LogP2.71
Rot. Bonds3

About 3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine

3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine (PubChem CID 177319750) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
PubChem CID177319750
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
SMILESC/C1=C(\CCCN)O/C=C\CCC1
InChIInChI=1S/C11H19NO/c1-10-6-3-2-4-9-13-11(10)7-5-8-12/h4,9H,2-3,5-8,12H2,1H3/b9-4-,11-10-
InChIKeyJFBIQDYHEZTYHC-ISIMONSRSA-N
XLogP2.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
The IUPAC name of 3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine (CID 177319750) is 3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine.
What is the SMILES notation for 3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
The canonical SMILES for 3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine is C/C1=C(\CCCN)O/C=C\CCC1.
What is the InChIKey of 3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
The InChIKey is JFBIQDYHEZTYHC-ISIMONSRSA-N. The full InChI is InChI=1S/C11H19NO/c1-10-6-3-2-4-9-13-11(10)7-5-8-12/h4,9H,2-3,5-8,12H2,1H3/b9-4-,11-10-.
What are the key properties of 3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine has a molecular weight of 181.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine is sourced from PubChem (CID 177319750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).