4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol

C16H18BrN3O3 — CID 147425307

IUPAC4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1NCC1CCC(O)CC1
InChIInChI=1S/C16H18BrN3O3/c17-11-3-6-14-13(7-11)16(15(9-18-14)20(22)23)19-8-10-1-4-12(21)5-2-10/h3,6-7,9-10,12,21H,1-2,4-5,8H2,(H,18,19)
InChIKeyDTGWLZKIQLQTAI-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.87
Rot. Bonds4

About 4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol

4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 147425307) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol
PubChem CID147425307
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1NCC1CCC(O)CC1
InChIInChI=1S/C16H18BrN3O3/c17-11-3-6-14-13(7-11)16(15(9-18-14)20(22)23)19-8-10-1-4-12(21)5-2-10/h3,6-7,9-10,12,21H,1-2,4-5,8H2,(H,18,19)
InChIKeyDTGWLZKIQLQTAI-UHFFFAOYSA-N
XLogP3.87
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.87
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-[4-[(6-Bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
CID 117889339
6-Bromo-3-nitro-N-(3-(trifluoromethyl)phenyl)quinolin-4-amine
CID 118077827
6-Bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4 amine
CID 118498651
6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine
CID 126666762
6-bromo-N-(4-fluorophenyl)-3-nitroquinolin-4-amine
CID 141318536
6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine
CID 141319165
6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine
CID 141319170
6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine
CID 141452704
6-bromo-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 155681689
6-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 175081412
2-[4-[4-[(6-Bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 176255898
[1-[4-[(6-Bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
CID 176255907

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol (CID 147425307) is 4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol is O=[N+]([O-])c1cnc2ccc(Br)cc2c1NCC1CCC(O)CC1.
What is the InChIKey of 4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is DTGWLZKIQLQTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c17-11-3-6-14-13(7-11)16(15(9-18-14)20(22)23)19-8-10-1-4-12(21)5-2-10/h3,6-7,9-10,12,21H,1-2,4-5,8H2,(H,18,19).
What are the key properties of 4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol?
4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 380.24 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 147425307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).