ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine

C16H27N — CID 144676464

IUPACethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine
SMILESC/C1=C/NCCCc2ccccc21.CC.CC
InChIInChI=1S/C12H15N.2C2H6/c1-10-9-13-8-4-6-11-5-2-3-7-12(10)11;2*1-2/h2-3,5,7,9,13H,4,6,8H2,1H3;2*1-2H3/b10-9-;;
InChIKeyOLMFJGOJLMHOMM-XXAVUKJNSA-N
MW233.40 g/mol
LogP4.64
Rot. Bonds

About ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine

ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine (PubChem CID 144676464) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine.

Molecular Properties

Compound Nameethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine
PubChem CID144676464
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Nameethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine
SMILESC/C1=C/NCCCc2ccccc21.CC.CC
InChIInChI=1S/C12H15N.2C2H6/c1-10-9-13-8-4-6-11-5-2-3-7-12(10)11;2*1-2/h2-3,5,7,9,13H,4,6,8H2,1H3;2*1-2H3/b10-9-;;
InChIKeyOLMFJGOJLMHOMM-XXAVUKJNSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine?
The IUPAC name of ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine (CID 144676464) is ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine.
What is the SMILES notation for ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine?
The canonical SMILES for ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine is C/C1=C/NCCCc2ccccc21.CC.CC.
What is the InChIKey of ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine?
The InChIKey is OLMFJGOJLMHOMM-XXAVUKJNSA-N. The full InChI is InChI=1S/C12H15N.2C2H6/c1-10-9-13-8-4-6-11-5-2-3-7-12(10)11;2*1-2/h2-3,5,7,9,13H,4,6,8H2,1H3;2*1-2H3/b10-9-;;.
What are the key properties of ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine?
ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine has a molecular weight of 233.40 g/mol, XLogP of 4.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z)-1-methyl-3,4,5,6-tetrahydro-3-benzazocine is sourced from PubChem (CID 144676464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).