2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine

C16H17N3O2 — CID 114524398

IUPAC2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1cc(N2CCc3cccc(N)c3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O2/c1-11-7-13(9-14(8-11)19(20)21)18-6-5-12-3-2-4-16(17)15(12)10-18/h2-4,7-9H,5-6,10,17H2,1H3
InChIKeyXJNAPHRCVWKUPJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.05
Rot. Bonds2

About 2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114524398) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114524398
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1cc(N2CCc3cccc(N)c3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O2/c1-11-7-13(9-14(8-11)19(20)21)18-6-5-12-3-2-4-16(17)15(12)10-18/h2-4,7-9H,5-6,10,17H2,1H3
InChIKeyXJNAPHRCVWKUPJ-UHFFFAOYSA-N
XLogP3.05
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524511
2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 103080370
2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524488
4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile
CID 114524492
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 102771509
2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524482
2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524501
2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61013835
8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 142602354
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 114524398) is 2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine is Cc1cc(N2CCc3cccc(N)c3C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is XJNAPHRCVWKUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-7-13(9-14(8-11)19(20)21)18-6-5-12-3-2-4-16(17)15(12)10-18/h2-4,7-9H,5-6,10,17H2,1H3.
What are the key properties of 2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 283.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114524398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).