N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride

C19H23Cl2N3O2 — CID 3068653

IUPACN,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride
SMILESCN(C)CCC1Cc2ccccc2C(c2ccc([N+](=O)[O-])cc2)=N1.Cl.Cl
InChIInChI=1S/C19H21N3O2.2ClH/c1-21(2)12-11-16-13-15-5-3-4-6-18(15)19(20-16)14-7-9-17(10-8-14)22(23)24;;/h3-10,16H,11-13H2,1-2H3;2*1H
InChIKeySKPOCPGWCCOEHG-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.15
Rot. Bonds5

About N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride

N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride (PubChem CID 3068653) has the molecular formula C19H23Cl2N3O2 and a molecular weight of 396.32 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride
PubChem CID3068653
Molecular FormulaC19H23Cl2N3O2
Molecular Weight396.32 g/mol
Exact Mass395.12
IUPAC NameN,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride
SMILESCN(C)CCC1Cc2ccccc2C(c2ccc([N+](=O)[O-])cc2)=N1.Cl.Cl
InChIInChI=1S/C19H21N3O2.2ClH/c1-21(2)12-11-16-13-15-5-3-4-6-18(15)19(20-16)14-7-9-17(10-8-14)22(23)24;;/h3-10,16H,11-13H2,1-2H3;2*1H
InChIKeySKPOCPGWCCOEHG-UHFFFAOYSA-N
XLogP4.15
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride?
The IUPAC name of N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride (CID 3068653) is N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride.
What is the SMILES notation for N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride?
The canonical SMILES for N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride is CN(C)CCC1Cc2ccccc2C(c2ccc([N+](=O)[O-])cc2)=N1.Cl.Cl.
What is the InChIKey of N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride?
The InChIKey is SKPOCPGWCCOEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.2ClH/c1-21(2)12-11-16-13-15-5-3-4-6-18(15)19(20-16)14-7-9-17(10-8-14)22(23)24;;/h3-10,16H,11-13H2,1-2H3;2*1H.
What are the key properties of N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride?
N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride has a molecular weight of 396.32 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-(4-nitrophenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 3068653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).