12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine

C15H27N — CID 91467305

IUPAC12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine
SMILESCCC1CCCC2CCCCNCCC=C12
InChIInChI=1S/C15H27N/c1-2-13-8-5-9-14-7-3-4-11-16-12-6-10-15(13)14/h10,13-14,16H,2-9,11-12H2,1H3
InChIKeyBVQWWDDKBHKLBJ-UHFFFAOYSA-N
MW221.39 g/mol
LogP3.90
Rot. Bonds1

About 12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine

12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine (PubChem CID 91467305) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is 12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine.

Molecular Properties

Compound Name12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine
PubChem CID91467305
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine
SMILESCCC1CCCC2CCCCNCCC=C12
InChIInChI=1S/C15H27N/c1-2-13-8-5-9-14-7-3-4-11-16-12-6-10-15(13)14/h10,13-14,16H,2-9,11-12H2,1H3
InChIKeyBVQWWDDKBHKLBJ-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine?
The IUPAC name of 12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine (CID 91467305) is 12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine.
What is the SMILES notation for 12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine?
The canonical SMILES for 12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine is CCC1CCCC2CCCCNCCC=C12.
What is the InChIKey of 12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine?
The InChIKey is BVQWWDDKBHKLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N/c1-2-13-8-5-9-14-7-3-4-11-16-12-6-10-15(13)14/h10,13-14,16H,2-9,11-12H2,1H3.
What are the key properties of 12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine?
12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine has a molecular weight of 221.39 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-2,3,4,5,6,7,8,8a,9,10,11,12-dodecahydro-4-benzazecine is sourced from PubChem (CID 91467305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).