(7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine

C13H19N — CID 14004187

IUPAC(7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine
SMILESCN1CCCC/C=C2/C=CC=CC2C1
InChIInChI=1S/C13H19N/c1-14-10-6-2-3-7-12-8-4-5-9-13(12)11-14/h4-5,7-9,13H,2-3,6,10-11H2,1H3/b12-7-
InChIKeyCQAHCEQDORBOKH-GHXNOFRVSA-N
MW189.30 g/mol
LogP2.77
Rot. Bonds

About (7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine

(7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine (PubChem CID 14004187) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine.

Molecular Properties

Compound Name(7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine
PubChem CID14004187
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine
SMILESCN1CCCC/C=C2/C=CC=CC2C1
InChIInChI=1S/C13H19N/c1-14-10-6-2-3-7-12-8-4-5-9-13(12)11-14/h4-5,7-9,13H,2-3,6,10-11H2,1H3/b12-7-
InChIKeyCQAHCEQDORBOKH-GHXNOFRVSA-N
XLogP2.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine?
The IUPAC name of (7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine (CID 14004187) is (7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine.
What is the SMILES notation for (7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine?
The canonical SMILES for (7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine is CN1CCCC/C=C2/C=CC=CC2C1.
What is the InChIKey of (7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine?
The InChIKey is CQAHCEQDORBOKH-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H19N/c1-14-10-6-2-3-7-12-8-4-5-9-13(12)11-14/h4-5,7-9,13H,2-3,6,10-11H2,1H3/b12-7-.
What are the key properties of (7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine?
(7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine has a molecular weight of 189.30 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-2-methyl-1,3,4,5,6,11a-hexahydro-2-benzazonine is sourced from PubChem (CID 14004187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).