2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine

C13H15N3O2 — CID 174742802

IUPAC2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine
SMILESCC(C)C(N)c1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C13H15N3O2/c1-8(2)13(14)12-9-5-3-4-6-10(9)15-7-11(12)16(17)18/h3-8,13H,14H2,1-2H3
InChIKeyLLEFAJGLSDQMTL-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.80
Rot. Bonds3

About 2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine

2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine (PubChem CID 174742802) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine
PubChem CID174742802
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine
SMILESCC(C)C(N)c1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C13H15N3O2/c1-8(2)13(14)12-9-5-3-4-6-10(9)15-7-11(12)16(17)18/h3-8,13H,14H2,1-2H3
InChIKeyLLEFAJGLSDQMTL-UHFFFAOYSA-N
XLogP2.80
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine?
The IUPAC name of 2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine (CID 174742802) is 2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine.
What is the SMILES notation for 2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine?
The canonical SMILES for 2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine is CC(C)C(N)c1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of 2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine?
The InChIKey is LLEFAJGLSDQMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8(2)13(14)12-9-5-3-4-6-10(9)15-7-11(12)16(17)18/h3-8,13H,14H2,1-2H3.
What are the key properties of 2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine?
2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine has a molecular weight of 245.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-nitroquinolin-4-yl)propan-1-amine is sourced from PubChem (CID 174742802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).