5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline

C19H30N2 — CID 145186946

IUPAC5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline
SMILESCc1cc(C)c(C23CCCCC2C(C)N(C)CC3)cc1N
InChIInChI=1S/C19H30N2/c1-13-11-14(2)18(20)12-17(13)19-8-6-5-7-16(19)15(3)21(4)10-9-19/h11-12,15-16H,5-10,20H2,1-4H3
InChIKeyDGHBWPOFITZQRU-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.04
Rot. Bonds1

About 5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline

5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline (PubChem CID 145186946) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline.

Molecular Properties

Compound Name5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline
PubChem CID145186946
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline
SMILESCc1cc(C)c(C23CCCCC2C(C)N(C)CC3)cc1N
InChIInChI=1S/C19H30N2/c1-13-11-14(2)18(20)12-17(13)19-8-6-5-7-16(19)15(3)21(4)10-9-19/h11-12,15-16H,5-10,20H2,1-4H3
InChIKeyDGHBWPOFITZQRU-UHFFFAOYSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline?
The IUPAC name of 5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline (CID 145186946) is 5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline.
What is the SMILES notation for 5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline?
The canonical SMILES for 5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline is Cc1cc(C)c(C23CCCCC2C(C)N(C)CC3)cc1N.
What is the InChIKey of 5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline?
The InChIKey is DGHBWPOFITZQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-13-11-14(2)18(20)12-17(13)19-8-6-5-7-16(19)15(3)21(4)10-9-19/h11-12,15-16H,5-10,20H2,1-4H3.
What are the key properties of 5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline?
5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline has a molecular weight of 286.46 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline is sourced from PubChem (CID 145186946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).