1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline

C19H22N2O4 — CID 73047913

IUPAC1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(CC2c3ccccc3CCN2C)c([N+](=O)[O-])c1OC
InChIInChI=1S/C19H22N2O4/c1-20-11-10-13-6-4-5-7-15(13)16(20)12-14-8-9-17(24-2)19(25-3)18(14)21(22)23/h4-9,16H,10-12H2,1-3H3
InChIKeyYJFWXTLLXGKLNG-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.38
Rot. Bonds5

About 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline

1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 73047913) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID73047913
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(CC2c3ccccc3CCN2C)c([N+](=O)[O-])c1OC
InChIInChI=1S/C19H22N2O4/c1-20-11-10-13-6-4-5-7-15(13)16(20)12-14-8-9-17(24-2)19(25-3)18(14)21(22)23/h4-9,16H,10-12H2,1-3H3
InChIKeyYJFWXTLLXGKLNG-UHFFFAOYSA-N
XLogP3.38
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-methoxy-2-[[(1R)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]aniline
CID 1238859
1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline
CID 11537202
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
(1S)-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 129266150
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 4732371
3-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one
CID 20560980
1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane
CID 90792425
2-methyl-1-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 53474649
1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11995266
4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one
CID 12800935
2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid
CID 118903665

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline (CID 73047913) is 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc(CC2c3ccccc3CCN2C)c([N+](=O)[O-])c1OC.
What is the InChIKey of 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is YJFWXTLLXGKLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-20-11-10-13-6-4-5-7-15(13)16(20)12-14-8-9-17(24-2)19(25-3)18(14)21(22)23/h4-9,16H,10-12H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 342.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 73047913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).