3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol

C32H40Br2N6O5 — CID 160866451

IUPAC3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol
SMILESCCO.Nc1cnc2ccc(Br)cc2c1NC1CCCC(O)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1NC1CCCC(O)C1
InChIInChI=1S/C15H16BrN3O3.C15H18BrN3O.C2H6O/c16-9-4-5-13-12(6-9)15(14(8-17-13)19(21)22)18-10-2-1-3-11(20)7-10;16-9-4-5-14-12(6-9)15(13(17)8-18-14)19-10-2-1-3-11(20)7-10;1-2-3/h4-6,8,10-11,20H,1-3,7H2,(H,17,18);4-6,8,10-11,20H,1-3,7,17H2,(H,18,19);3H,2H2,1H3
InChIKeySLEGNSTWVSJGDJ-UHFFFAOYSA-N
MW748.52 g/mol
LogP6.91
Rot. Bonds5

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

3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol (PubChem CID 160866451) has the molecular formula C32H40Br2N6O5 and a molecular weight of 748.52 g/mol. Its IUPAC name is 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol.

Molecular Properties

Compound Name3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol
PubChem CID160866451
Molecular FormulaC32H40Br2N6O5
Molecular Weight748.52 g/mol
Exact Mass746.14
IUPAC Name3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol
SMILESCCO.Nc1cnc2ccc(Br)cc2c1NC1CCCC(O)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1NC1CCCC(O)C1
InChIInChI=1S/C15H16BrN3O3.C15H18BrN3O.C2H6O/c16-9-4-5-13-12(6-9)15(14(8-17-13)19(21)22)18-10-2-1-3-11(20)7-10;16-9-4-5-14-12(6-9)15(13(17)8-18-14)19-10-2-1-3-11(20)7-10;1-2-3/h4-6,8,10-11,20H,1-3,7H2,(H,17,18);4-6,8,10-11,20H,1-3,7,17H2,(H,18,19);3H,2H2,1H3
InChIKeySLEGNSTWVSJGDJ-UHFFFAOYSA-N
XLogP6.91
TPSA179.69 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.52
LogP ≤ 56.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol with MolForge

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Launch Full Analysis

Related Compounds

4-[(6-Bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
CID 45876142
3-[(6-Bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol
CID 118101709
4-[(6-Bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol
CID 118101725
3-[(6-Bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
CID 118101754
3-[(3-Amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol
CID 118101756
6-bromo-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
CID 126666573
4-[[(6-Bromo-3-nitroquinolin-4-yl)amino]methyl]cyclohexan-1-ol
CID 147425307
8-bromo-1-(3-hydroxycyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;8-bromo-1-(3-hydroxycyclohexyl)-3-methylimidazo[4,5-c]quinolin-2-one;iodomethane;methane
CID 157123444
tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate
CID 157309192
4-Aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
CID 157973633
3-Aminocyclohexan-1-ol;6-bromo-4-chloro-3-nitroquinoline;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
CID 158074288
6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine;4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;tert-butyl-chloro-dimethylsilane;methane
CID 158107084

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol?
The IUPAC name of 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol (CID 160866451) is 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol.
What is the SMILES notation for 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol?
The canonical SMILES for 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol is CCO.Nc1cnc2ccc(Br)cc2c1NC1CCCC(O)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1NC1CCCC(O)C1.
What is the InChIKey of 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol?
The InChIKey is SLEGNSTWVSJGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3.C15H18BrN3O.C2H6O/c16-9-4-5-13-12(6-9)15(14(8-17-13)19(21)22)18-10-2-1-3-11(20)7-10;16-9-4-5-14-12(6-9)15(13(17)8-18-14)19-10-2-1-3-11(20)7-10;1-2-3/h4-6,8,10-11,20H,1-3,7H2,(H,17,18);4-6,8,10-11,20H,1-3,7,17H2,(H,18,19);3H,2H2,1H3.
What are the key properties of 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol?
3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol has a molecular weight of 748.52 g/mol, XLogP of 6.91, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol;ethanol is sourced from PubChem (CID 160866451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).