N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine

C20H21N3O3 — CID 155388594

IUPACN-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine
SMILESCCOC[C@@H](Cc1ccccc1)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C20H21N3O3/c1-2-26-14-16(12-15-8-4-3-5-9-15)22-20-17-10-6-7-11-18(17)21-13-19(20)23(24)25/h3-11,13,16H,2,12,14H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyZAJXOSCNVKRIOX-MRXNPFEDSA-N
MW351.41 g/mol
LogP4.20
Rot. Bonds8

About N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine

N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine (PubChem CID 155388594) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine
PubChem CID155388594
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine
SMILESCCOC[C@@H](Cc1ccccc1)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C20H21N3O3/c1-2-26-14-16(12-15-8-4-3-5-9-15)22-20-17-10-6-7-11-18(17)21-13-19(20)23(24)25/h3-11,13,16H,2,12,14H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyZAJXOSCNVKRIOX-MRXNPFEDSA-N
XLogP4.20
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol
CID 155389083
4-N-[(2R)-1-methoxy-3-phenylpropan-2-yl]quinoline-3,4-diamine
CID 162715623
N-(2-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 103964023
N-(1-methoxy-3-methylbutan-2-yl)-3-nitroquinolin-4-amine
CID 103964097
N-(1-methoxypropyl)-3-nitroquinolin-4-amine
CID 67837777
2-[(3-nitroquinolin-4-yl)amino]propan-1-ol
CID 14700381
3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
CID 103964141
N-(3-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 106329770
4-N-[(2R)-1-phenylpropan-2-yl]quinoline-3,4-diamine
CID 155388769
N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine
CID 162716248
[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid
CID 69192302
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine?
The IUPAC name of N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine (CID 155388594) is N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine.
What is the SMILES notation for N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine?
The canonical SMILES for N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine is CCOC[C@@H](Cc1ccccc1)Nc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine?
The InChIKey is ZAJXOSCNVKRIOX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-26-14-16(12-15-8-4-3-5-9-15)22-20-17-10-6-7-11-18(17)21-13-19(20)23(24)25/h3-11,13,16H,2,12,14H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine?
N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine has a molecular weight of 351.41 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 155388594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).