N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine

C17H21N3O2 — CID 162716248

IUPACN-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine
SMILESC[C@@H](Nc1c([N+](=O)[O-])cnc2ccccc12)C1CCCCC1
InChIInChI=1S/C17H21N3O2/c1-12(13-7-3-2-4-8-13)19-17-14-9-5-6-10-15(14)18-11-16(17)20(21)22/h5-6,9-13H,2-4,7-8H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyDIPUPYMMSFPXEV-GFCCVEGCSA-N
MW299.37 g/mol
LogP4.52
Rot. Bonds4

About N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine

N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine (PubChem CID 162716248) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine
PubChem CID162716248
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine
SMILESC[C@@H](Nc1c([N+](=O)[O-])cnc2ccccc12)C1CCCCC1
InChIInChI=1S/C17H21N3O2/c1-12(13-7-3-2-4-8-13)19-17-14-9-5-6-10-15(14)18-11-16(17)20(21)22/h5-6,9-13H,2-4,7-8H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyDIPUPYMMSFPXEV-GFCCVEGCSA-N
XLogP4.52
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine?
The IUPAC name of N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine (CID 162716248) is N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine?
The canonical SMILES for N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine is C[C@@H](Nc1c([N+](=O)[O-])cnc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine?
The InChIKey is DIPUPYMMSFPXEV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12(13-7-3-2-4-8-13)19-17-14-9-5-6-10-15(14)18-11-16(17)20(21)22/h5-6,9-13H,2-4,7-8H2,1H3,(H,18,19)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine?
N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine has a molecular weight of 299.37 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 162716248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).