N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine

C18H18N4O2 — CID 86938939

IUPACN'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine
SMILESO=[N+]([O-])c1c(NCCCNc2ccccc2)ccc2ncccc12
InChIInChI=1S/C18H18N4O2/c23-22(24)18-15-8-4-11-20-16(15)9-10-17(18)21-13-5-12-19-14-6-2-1-3-7-14/h1-4,6-11,19,21H,5,12-13H2
InChIKeyRRXQWCONMNIRRJ-UHFFFAOYSA-N
MW322.37 g/mol
LogP4.06
Rot. Bonds7

About N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine

N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine (PubChem CID 86938939) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine
PubChem CID86938939
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine
SMILESO=[N+]([O-])c1c(NCCCNc2ccccc2)ccc2ncccc12
InChIInChI=1S/C18H18N4O2/c23-22(24)18-15-8-4-11-20-16(15)9-10-17(18)21-13-5-12-19-14-6-2-1-3-7-14/h1-4,6-11,19,21H,5,12-13H2
InChIKeyRRXQWCONMNIRRJ-UHFFFAOYSA-N
XLogP4.06
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.06
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

6-[(5-nitroquinolin-6-yl)amino]hexan-1-ol
CID 103918121
2-[(5-nitroquinolin-6-yl)amino]ethanol
CID 43809978
N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine
CID 115637438
5-nitro-N-(2-pyridin-2-ylethyl)quinolin-6-amine
CID 51117035
N',N'-diethyl-N-(5-nitroquinolin-6-yl)ethane-1,2-diamine
CID 43809964
N-(2-cyclopentylethyl)-5-nitroquinolin-6-amine
CID 63536615
5-nitro-N-(2-propan-2-yloxyethyl)quinolin-6-amine
CID 104577066
5-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-6-amine
CID 60970060
N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine
CID 115622183
N-(2-methoxy-2-methylpropyl)-5-nitroquinolin-6-amine
CID 115658506
[1-[(5-nitroquinolin-6-yl)amino]cyclopropyl]methanol
CID 115868727
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]quinolin-6-amine
CID 104972848

Frequently Asked Questions

What is the IUPAC name of N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine?
The IUPAC name of N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine (CID 86938939) is N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine.
What is the SMILES notation for N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine?
The canonical SMILES for N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine is O=[N+]([O-])c1c(NCCCNc2ccccc2)ccc2ncccc12.
What is the InChIKey of N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine?
The InChIKey is RRXQWCONMNIRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c23-22(24)18-15-8-4-11-20-16(15)9-10-17(18)21-13-5-12-19-14-6-2-1-3-7-14/h1-4,6-11,19,21H,5,12-13H2.
What are the key properties of N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine?
N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine has a molecular weight of 322.37 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine is sourced from PubChem (CID 86938939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).