N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine

C21H37N3 — CID 121386773

IUPACN'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)c1cc2c(c(C(C)(C)C)c1)CN(C(C)(C)C)CC2
InChIInChI=1S/C21H37N3/c1-20(2,3)19-14-17(23(8)12-10-22-7)13-16-9-11-24(15-18(16)19)21(4,5)6/h13-14,22H,9-12,15H2,1-8H3
InChIKeyQQZDQOSOXQJFKX-UHFFFAOYSA-N
MW331.55 g/mol
LogP3.80
Rot. Bonds4

About N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine

N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine (PubChem CID 121386773) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine
PubChem CID121386773
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC NameN'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)c1cc2c(c(C(C)(C)C)c1)CN(C(C)(C)C)CC2
InChIInChI=1S/C21H37N3/c1-20(2,3)19-14-17(23(8)12-10-22-7)13-16-9-11-24(15-18(16)19)21(4,5)6/h13-14,22H,9-12,15H2,1-8H3
InChIKeyQQZDQOSOXQJFKX-UHFFFAOYSA-N
XLogP3.80
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine (CID 121386773) is N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine is CNCCN(C)c1cc2c(c(C(C)(C)C)c1)CN(C(C)(C)C)CC2.
What is the InChIKey of N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine?
The InChIKey is QQZDQOSOXQJFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3/c1-20(2,3)19-14-17(23(8)12-10-22-7)13-16-9-11-24(15-18(16)19)21(4,5)6/h13-14,22H,9-12,15H2,1-8H3.
What are the key properties of N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine?
N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine has a molecular weight of 331.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 121386773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).