3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline

C16H17N3O2 — CID 80751448

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-17-14-7-4-8-15(16(14)19(20)21)18-10-9-12-5-2-3-6-13(12)11-18/h2-8,17H,9-11H2,1H3
InChIKeyVACXMGHNIWJYJR-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.20
Rot. Bonds3

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline (PubChem CID 80751448) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline
PubChem CID80751448
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(N2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-17-14-7-4-8-15(16(14)19(20)21)18-10-9-12-5-2-3-6-13(12)11-18/h2-8,17H,9-11H2,1H3
InChIKeyVACXMGHNIWJYJR-UHFFFAOYSA-N
XLogP3.20
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
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

3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline
CID 80798609
4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
CID 80764910
N-methyl-2-nitro-3-thiomorpholin-4-ylaniline
CID 80764698
3-(3,5-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80767775
6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422385
3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline
CID 103541919
N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine
CID 80828406
3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80822303
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22527662
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline
CID 82751240
N-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-nitroaniline
CID 80789876

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline (CID 80751448) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline is CNc1cccc(N2CCc3ccccc3C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline?
The InChIKey is VACXMGHNIWJYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-17-14-7-4-8-15(16(14)19(20)21)18-10-9-12-5-2-3-6-13(12)11-18/h2-8,17H,9-11H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline has a molecular weight of 283.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 80751448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).