1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline

C19H20N2O3 — CID 10403977

IUPAC1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline
SMILESCOc1cc([N+](=O)[O-])c(CC2c3ccccc3C=CN2C)cc1C
InChIInChI=1S/C19H20N2O3/c1-13-10-15(17(21(22)23)12-19(13)24-3)11-18-16-7-5-4-6-14(16)8-9-20(18)2/h4-10,12,18H,11H2,1-3H3
InChIKeyPDIRWRJUYVNDIK-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.11
Rot. Bonds4

About 1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline

1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline (PubChem CID 10403977) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline.

Molecular Properties

Compound Name1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline
PubChem CID10403977
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline
SMILESCOc1cc([N+](=O)[O-])c(CC2c3ccccc3C=CN2C)cc1C
InChIInChI=1S/C19H20N2O3/c1-13-10-15(17(21(22)23)12-19(13)24-3)11-18-16-7-5-4-6-14(16)8-9-20(18)2/h4-10,12,18H,11H2,1-3H3
InChIKeyPDIRWRJUYVNDIK-UHFFFAOYSA-N
XLogP4.11
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.11
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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Related Compounds

(1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline
CID 92856475
CID 150407142
CID 150407142
1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60777643
N-[(2-methoxyphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79173429
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline
CID 3061261
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 73047913
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline?
The IUPAC name of 1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline (CID 10403977) is 1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline.
What is the SMILES notation for 1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline?
The canonical SMILES for 1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline is COc1cc([N+](=O)[O-])c(CC2c3ccccc3C=CN2C)cc1C.
What is the InChIKey of 1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline?
The InChIKey is PDIRWRJUYVNDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-10-15(17(21(22)23)12-19(13)24-3)11-18-16-7-5-4-6-14(16)8-9-20(18)2/h4-10,12,18H,11H2,1-3H3.
What are the key properties of 1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline?
1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline has a molecular weight of 324.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline is sourced from PubChem (CID 10403977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).