4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol

C21H23N3O3 — CID 155389083

IUPAC4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol
SMILESCCCC[C@H](Cc1ccc(O)cc1)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H23N3O3/c1-2-3-6-16(13-15-9-11-17(25)12-10-15)23-21-18-7-4-5-8-19(18)22-14-20(21)24(26)27/h4-5,7-12,14,16,25H,2-3,6,13H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyMCWIUTFWQZGQRZ-MRXNPFEDSA-N
MW365.43 g/mol
LogP5.06
Rot. Bonds8

About 4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol

4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol (PubChem CID 155389083) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol.

Molecular Properties

Compound Name4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol
PubChem CID155389083
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol
SMILESCCCC[C@H](Cc1ccc(O)cc1)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H23N3O3/c1-2-3-6-16(13-15-9-11-17(25)12-10-15)23-21-18-7-4-5-8-19(18)22-14-20(21)24(26)27/h4-5,7-12,14,16,25H,2-3,6,13H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyMCWIUTFWQZGQRZ-MRXNPFEDSA-N
XLogP5.06
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.06
H-Bond Donors ≤ 52
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

N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine
CID 155388594
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
CID 103964141
2-[(3-nitroquinolin-4-yl)amino]propan-1-ol
CID 14700381
N-(2-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 103964023
N-(1-methoxypropyl)-3-nitroquinolin-4-amine
CID 67837777
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996
[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid
CID 69192302
N-(3-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 106329770
N-(1-methoxy-3-methylbutan-2-yl)-3-nitroquinolin-4-amine
CID 103964097
N-(3-nitroquinolin-4-yl)methanesulfinamide
CID 164871225
2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine
CID 68820625

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol?
The IUPAC name of 4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol (CID 155389083) is 4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol.
What is the SMILES notation for 4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol?
The canonical SMILES for 4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol is CCCC[C@H](Cc1ccc(O)cc1)Nc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of 4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol?
The InChIKey is MCWIUTFWQZGQRZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-3-6-16(13-15-9-11-17(25)12-10-15)23-21-18-7-4-5-8-19(18)22-14-20(21)24(26)27/h4-5,7-12,14,16,25H,2-3,6,13H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of 4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol?
4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol has a molecular weight of 365.43 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol is sourced from PubChem (CID 155389083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).