4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol

C16H13N3O3 — CID 171398102

IUPAC4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
SMILESO=[N+]([O-])c1cnc2ccccc2c1NCc1ccc(O)cc1
InChIInChI=1S/C16H13N3O3/c20-12-7-5-11(6-8-12)9-18-16-13-3-1-2-4-14(13)17-10-15(16)19(21)22/h1-8,10,20H,9H2,(H,17,18)
InChIKeyZKCLKQNCGYNKSJ-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.46
Rot. Bonds4

About 4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol

4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol (PubChem CID 171398102) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
PubChem CID171398102
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
SMILESO=[N+]([O-])c1cnc2ccccc2c1NCc1ccc(O)cc1
InChIInChI=1S/C16H13N3O3/c20-12-7-5-11(6-8-12)9-18-16-13-3-1-2-4-14(13)17-10-15(16)19(21)22/h1-8,10,20H,9H2,(H,17,18)
InChIKeyZKCLKQNCGYNKSJ-UHFFFAOYSA-N
XLogP3.46
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.46
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-[(Quinolin-8-ylamino)methyl]phenol
CID 890662
Phenol, p-[2-(4-quinolyl)vinyl]-
CID 741423
4-Quinoxalin-2-ylphenol
CID 787366
4-Methyl-2-[(quinolin-3-ylamino)methyl]phenol
CID 951116
2,3-Bis(4-hydroxyphenyl)-pyrido[3,4-b]pyrazin-8-ylamine
CID 135610077
2-[[3-[(7-Methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol
CID 46905074
4-((6-(1,2,3,4-Tetrahydroacridin-9-ylamino)hexylamino)methyl)phenol
CID 53304410
4-((8-(1,2,3,4-Tetrahydroacridin-9-ylamino)octylamino)methyl)phenol
CID 53304558
4-Methyl-3-(4-quinolinylamino)phenol
CID 127052672
4-[2-(Diethylamino)ethylamino]quinolin-7-ol
CID 135545286
4-[(1,2,3,4-Tetrahydroacridin-9-ylamino)methyl]phenol
CID 155540791
2-Allyl-6-(quinolin-3-ylaminomethyl)-phenol
CID 753633

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol?
The IUPAC name of 4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol (CID 171398102) is 4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol is O=[N+]([O-])c1cnc2ccccc2c1NCc1ccc(O)cc1.
What is the InChIKey of 4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol?
The InChIKey is ZKCLKQNCGYNKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-12-7-5-11(6-8-12)9-18-16-13-3-1-2-4-14(13)17-10-15(16)19(21)22/h1-8,10,20H,9H2,(H,17,18).
What are the key properties of 4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol?
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol has a molecular weight of 295.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 171398102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).