7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine

C16H21N — CID 166892849

IUPAC7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine
SMILESNC1C=Cc2ccccc2C2CCCCCC12
InChIInChI=1S/C16H21N/c17-16-11-10-12-6-4-5-7-13(12)14-8-2-1-3-9-15(14)16/h4-7,10-11,14-16H,1-3,8-9,17H2
InChIKeyGVHVEIUBXBJCKY-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.70
Rot. Bonds

About 7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine

7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine (PubChem CID 166892849) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine.

Molecular Properties

Compound Name7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine
PubChem CID166892849
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine
SMILESNC1C=Cc2ccccc2C2CCCCCC12
InChIInChI=1S/C16H21N/c17-16-11-10-12-6-4-5-7-13(12)14-8-2-1-3-9-15(14)16/h4-7,10-11,14-16H,1-3,8-9,17H2
InChIKeyGVHVEIUBXBJCKY-UHFFFAOYSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine?
The IUPAC name of 7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine (CID 166892849) is 7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine.
What is the SMILES notation for 7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine?
The canonical SMILES for 7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine is NC1C=Cc2ccccc2C2CCCCCC12.
What is the InChIKey of 7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine?
The InChIKey is GVHVEIUBXBJCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c17-16-11-10-12-6-4-5-7-13(12)14-8-2-1-3-9-15(14)16/h4-7,10-11,14-16H,1-3,8-9,17H2.
What are the key properties of 7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine?
7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine has a molecular weight of 227.35 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7a,8,9,10,11,12,12a-octahydrobenzo[a]heptalen-7-amine is sourced from PubChem (CID 166892849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).