6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine

C12H16BrN3O2 — CID 19919337

IUPAC6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine
SMILESCCCNC1CNc2c(cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16BrN3O2/c1-2-3-14-10-5-8-4-9(13)6-11(16(17)18)12(8)15-7-10/h4,6,10,14-15H,2-3,5,7H2,1H3
InChIKeyPJYAMDDRCRZUGJ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.69
Rot. Bonds4

About 6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine

6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine (PubChem CID 19919337) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine.

Molecular Properties

Compound Name6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine
PubChem CID19919337
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine
SMILESCCCNC1CNc2c(cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16BrN3O2/c1-2-3-14-10-5-8-4-9(13)6-11(16(17)18)12(8)15-7-10/h4,6,10,14-15H,2-3,5,7H2,1H3
InChIKeyPJYAMDDRCRZUGJ-UHFFFAOYSA-N
XLogP2.69
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.69
H-Bond Donors ≤ 52
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-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride
CID 158461926
3-(4-bromo-2-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
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6-bromo-8-nitro-1-propyl-3,4-dihydro-2H-quinolin-3-amine
CID 70062965
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CID 65343295
5-bromo-1-chloro-2-ethoxy-3-nitrobenzene
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4-bromo-N-cyclohexyl-2-methoxy-6-nitroaniline
CID 118338125

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine?
The IUPAC name of 6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine (CID 19919337) is 6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine.
What is the SMILES notation for 6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine?
The canonical SMILES for 6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine is CCCNC1CNc2c(cc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine?
The InChIKey is PJYAMDDRCRZUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-2-3-14-10-5-8-4-9(13)6-11(16(17)18)12(8)15-7-10/h4,6,10,14-15H,2-3,5,7H2,1H3.
What are the key properties of 6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine?
6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine has a molecular weight of 314.18 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-nitro-N-propyl-1,2,3,4-tetrahydroquinolin-3-amine is sourced from PubChem (CID 19919337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).