6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine

C18H27N — CID 157413342

IUPAC6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine
SMILESCC(C)Cc1c2c(cc3c1CCNCC3)CCCC2
InChIInChI=1S/C18H27N/c1-13(2)11-18-16-6-4-3-5-14(16)12-15-7-9-19-10-8-17(15)18/h12-13,19H,3-11H2,1-2H3
InChIKeyWCIUNOLKOJOSHP-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.45
Rot. Bonds2

About 6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine

6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine (PubChem CID 157413342) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine.

Molecular Properties

Compound Name6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine
PubChem CID157413342
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine
SMILESCC(C)Cc1c2c(cc3c1CCNCC3)CCCC2
InChIInChI=1S/C18H27N/c1-13(2)11-18-16-6-4-3-5-14(16)12-15-7-9-19-10-8-17(15)18/h12-13,19H,3-11H2,1-2H3
InChIKeyWCIUNOLKOJOSHP-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine?
The IUPAC name of 6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine (CID 157413342) is 6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine.
What is the SMILES notation for 6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine?
The canonical SMILES for 6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine is CC(C)Cc1c2c(cc3c1CCNCC3)CCCC2.
What is the InChIKey of 6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine?
The InChIKey is WCIUNOLKOJOSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-13(2)11-18-16-6-4-3-5-14(16)12-15-7-9-19-10-8-17(15)18/h12-13,19H,3-11H2,1-2H3.
What are the key properties of 6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine?
6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine has a molecular weight of 257.42 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine is sourced from PubChem (CID 157413342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).