N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine

C14H17BrN4O2 — CID 62664666

IUPACN-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C14H17BrN4O2/c1-9(2)16-5-6-17-14-11-7-10(15)3-4-12(11)18-8-13(14)19(20)21/h3-4,7-9,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyYKMDATRZTGWTJW-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.32
Rot. Bonds6

About N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine

N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 62664666) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID62664666
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC NameN-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C14H17BrN4O2/c1-9(2)16-5-6-17-14-11-7-10(15)3-4-12(11)18-8-13(14)19(20)21/h3-4,7-9,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyYKMDATRZTGWTJW-UHFFFAOYSA-N
XLogP3.32
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
CID 43621517
6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 138958118
1-(6-bromo-3-nitroquinolin-4-yl)-N-propylpropan-2-amine
CID 63200316
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
1-(6-bromo-3-nitroquinolin-4-yl)-N-ethylpropan-2-amine
CID 63200163
3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol
CID 66619878
3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol
CID 55161443
6-bromo-4-(bromomethyl)-3-nitroquinoline
CID 138454031
1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
CID 43621528
6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline
CID 63530544
N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine
CID 59620045
7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine
CID 173202822

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine (CID 62664666) is N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine is CC(C)NCCNc1c([N+](=O)[O-])cnc2ccc(Br)cc12.
What is the InChIKey of N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is YKMDATRZTGWTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-9(2)16-5-6-17-14-11-7-10(15)3-4-12(11)18-8-13(14)19(20)21/h3-4,7-9,16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine?
N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 353.22 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 62664666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).