2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine

C13H16N4O2 — CID 68820625

IUPAC2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine
SMILESCC(C)(CN)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C13H16N4O2/c1-13(2,8-14)16-12-9-5-3-4-6-10(9)15-7-11(12)17(18)19/h3-7H,8,14H2,1-2H3,(H,15,16)
InChIKeyZIGLQRLQAHWZFW-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.29
Rot. Bonds4

About 2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine

2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine (PubChem CID 68820625) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine
PubChem CID68820625
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine
SMILESCC(C)(CN)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C13H16N4O2/c1-13(2,8-14)16-12-9-5-3-4-6-10(9)15-7-11(12)17(18)19/h3-7H,8,14H2,1-2H3,(H,15,16)
InChIKeyZIGLQRLQAHWZFW-UHFFFAOYSA-N
XLogP2.29
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(3-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 106329770
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572
3-[(3-nitroquinolin-4-yl)amino]propanamide
CID 103963977
N-(3-nitroquinolin-4-yl)methanesulfinamide
CID 164871225
2-[(3-nitroquinolin-4-yl)amino]propan-1-ol
CID 14700381
N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
CID 113465098
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
N-(2-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 103964023
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
CID 103964141
N-(1-methoxypropyl)-3-nitroquinolin-4-amine
CID 67837777
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine?
The IUPAC name of 2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine (CID 68820625) is 2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine.
What is the SMILES notation for 2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine?
The canonical SMILES for 2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine is CC(C)(CN)Nc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of 2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine?
The InChIKey is ZIGLQRLQAHWZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-13(2,8-14)16-12-9-5-3-4-6-10(9)15-7-11(12)17(18)19/h3-7H,8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine?
2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine has a molecular weight of 260.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine is sourced from PubChem (CID 68820625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).