4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline

C19H23N3 — CID 13457932

IUPAC4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline
SMILESCN1CCN2CC(c3ccc(N)cc3)c3ccccc3C2C1
InChIInChI=1S/C19H23N3/c1-21-10-11-22-12-18(14-6-8-15(20)9-7-14)16-4-2-3-5-17(16)19(22)13-21/h2-9,18-19H,10-13,20H2,1H3
InChIKeyMQYSOFADODEXLT-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.70
Rot. Bonds1

About 4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline

4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline (PubChem CID 13457932) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline.

Molecular Properties

Compound Name4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline
PubChem CID13457932
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline
SMILESCN1CCN2CC(c3ccc(N)cc3)c3ccccc3C2C1
InChIInChI=1S/C19H23N3/c1-21-10-11-22-12-18(14-6-8-15(20)9-7-14)16-4-2-3-5-17(16)19(22)13-21/h2-9,18-19H,10-13,20H2,1H3
InChIKeyMQYSOFADODEXLT-UHFFFAOYSA-N
XLogP2.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline?
The IUPAC name of 4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline (CID 13457932) is 4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline.
What is the SMILES notation for 4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline?
The canonical SMILES for 4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline is CN1CCN2CC(c3ccc(N)cc3)c3ccccc3C2C1.
What is the InChIKey of 4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline?
The InChIKey is MQYSOFADODEXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3/c1-21-10-11-22-12-18(14-6-8-15(20)9-7-14)16-4-2-3-5-17(16)19(22)13-21/h2-9,18-19H,10-13,20H2,1H3.
What are the key properties of 4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline?
4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline has a molecular weight of 293.41 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl)aniline is sourced from PubChem (CID 13457932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).