3-[(3-nitroquinolin-4-yl)amino]butan-1-ol

C13H15N3O3 — CID 103964141

IUPAC3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
SMILESCC(CCO)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C13H15N3O3/c1-9(6-7-17)15-13-10-4-2-3-5-11(10)14-8-12(13)16(18)19/h2-5,8-9,17H,6-7H2,1H3,(H,14,15)
InChIKeySMUXRDXBOPXCHM-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.33
Rot. Bonds5

About 3-[(3-nitroquinolin-4-yl)amino]butan-1-ol

3-[(3-nitroquinolin-4-yl)amino]butan-1-ol (PubChem CID 103964141) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[(3-nitroquinolin-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
PubChem CID103964141
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
SMILESCC(CCO)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C13H15N3O3/c1-9(6-7-17)15-13-10-4-2-3-5-11(10)14-8-12(13)16(18)19/h2-5,8-9,17H,6-7H2,1H3,(H,14,15)
InChIKeySMUXRDXBOPXCHM-UHFFFAOYSA-N
XLogP2.33
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.33
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

2-[(3-nitroquinolin-4-yl)amino]propan-1-ol
CID 14700381
N-(2-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 103964023
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996
N-(1-methoxy-3-methylbutan-2-yl)-3-nitroquinolin-4-amine
CID 103964097
N-(1-methoxypropyl)-3-nitroquinolin-4-amine
CID 67837777
N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine
CID 162716248
4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol
CID 155389083
N-(3-nitroquinolin-4-yl)methanesulfinamide
CID 164871225
N-(3-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 106329770
N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine
CID 155388594
2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine
CID 68820625
N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
CID 113465098

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitroquinolin-4-yl)amino]butan-1-ol?
The IUPAC name of 3-[(3-nitroquinolin-4-yl)amino]butan-1-ol (CID 103964141) is 3-[(3-nitroquinolin-4-yl)amino]butan-1-ol.
What is the SMILES notation for 3-[(3-nitroquinolin-4-yl)amino]butan-1-ol?
The canonical SMILES for 3-[(3-nitroquinolin-4-yl)amino]butan-1-ol is CC(CCO)Nc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of 3-[(3-nitroquinolin-4-yl)amino]butan-1-ol?
The InChIKey is SMUXRDXBOPXCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(6-7-17)15-13-10-4-2-3-5-11(10)14-8-12(13)16(18)19/h2-5,8-9,17H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-[(3-nitroquinolin-4-yl)amino]butan-1-ol?
3-[(3-nitroquinolin-4-yl)amino]butan-1-ol has a molecular weight of 261.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitroquinolin-4-yl)amino]butan-1-ol is sourced from PubChem (CID 103964141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).