N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine

C17H14ClN3O2 — CID 69132313

IUPACN-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine
SMILESCC(Cl)Nc1cccc2c(-c3ccc([N+](=O)[O-])cc3)ccnc12
InChIInChI=1S/C17H14ClN3O2/c1-11(18)20-16-4-2-3-15-14(9-10-19-17(15)16)12-5-7-13(8-6-12)21(22)23/h2-11,20H,1H3
InChIKeyJBFZASOAADLXSJ-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.81
Rot. Bonds4

About N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine

N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine (PubChem CID 69132313) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine.

Molecular Properties

Compound NameN-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine
PubChem CID69132313
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC NameN-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine
SMILESCC(Cl)Nc1cccc2c(-c3ccc([N+](=O)[O-])cc3)ccnc12
InChIInChI=1S/C17H14ClN3O2/c1-11(18)20-16-4-2-3-15-14(9-10-19-17(15)16)12-5-7-13(8-6-12)21(22)23/h2-11,20H,1H3
InChIKeyJBFZASOAADLXSJ-UHFFFAOYSA-N
XLogP4.81
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine?
The IUPAC name of N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine (CID 69132313) is N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine.
What is the SMILES notation for N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine?
The canonical SMILES for N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine is CC(Cl)Nc1cccc2c(-c3ccc([N+](=O)[O-])cc3)ccnc12.
What is the InChIKey of N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine?
The InChIKey is JBFZASOAADLXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-11(18)20-16-4-2-3-15-14(9-10-19-17(15)16)12-5-7-13(8-6-12)21(22)23/h2-11,20H,1H3.
What are the key properties of N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine?
N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine has a molecular weight of 327.77 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroethyl)-4-(4-nitrophenyl)quinolin-8-amine is sourced from PubChem (CID 69132313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).