N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine

C18H17N3O3 — CID 3119297

IUPACN-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine
SMILESCc1ccccc1OCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C18H17N3O3/c1-13-5-2-3-7-17(13)24-12-11-19-15-8-9-16(21(22)23)14-6-4-10-20-18(14)15/h2-10,19H,11-12H2,1H3
InChIKeyFSDVVTKYDIQLKE-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.94
Rot. Bonds6

About N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine

N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine (PubChem CID 3119297) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine
PubChem CID3119297
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine
SMILESCc1ccccc1OCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C18H17N3O3/c1-13-5-2-3-7-17(13)24-12-11-19-15-8-9-16(21(22)23)14-6-4-10-20-18(14)15/h2-10,19H,11-12H2,1H3
InChIKeyFSDVVTKYDIQLKE-UHFFFAOYSA-N
XLogP3.94
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
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

N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-(3-cyclohexyloxypropyl)-5-nitroquinolin-8-amine
CID 31539522
5-nitro-N-[2-(4-propylphenoxy)ethyl]quinolin-8-amine
CID 2867395
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
N-(3-methoxypropyl)-8-nitroquinolin-5-amine
CID 43386307
N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N-(2-ethoxy-2-methylpropyl)-5-nitroquinolin-8-amine
CID 114942850
N-[2-(5-nitroquinolin-8-yl)oxyethyl]propan-1-amine
CID 60863686
N-(2-cyclobutylethyl)-5-nitroquinolin-8-amine
CID 115689907
4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide
CID 47061475
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine?
The IUPAC name of N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine (CID 3119297) is N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine.
What is the SMILES notation for N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine?
The canonical SMILES for N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine is Cc1ccccc1OCCNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine?
The InChIKey is FSDVVTKYDIQLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-13-5-2-3-7-17(13)24-12-11-19-15-8-9-16(21(22)23)14-6-4-10-20-18(14)15/h2-10,19H,11-12H2,1H3.
What are the key properties of N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine?
N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine has a molecular weight of 323.35 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine is sourced from PubChem (CID 3119297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).