2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol

C19H24BrN3O4 — CID 147132032

IUPAC2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol
SMILESCC1CC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC(C)C1OCCO
InChIInChI=1S/C19H24BrN3O4/c1-11-7-14(8-12(2)19(11)27-6-5-24)22-18-15-9-13(20)3-4-16(15)21-10-17(18)23(25)26/h3-4,9-12,14,19,24H,5-8H2,1-2H3,(H,21,22)
InChIKeyBQKGFERBFZCMFR-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol

2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol (PubChem CID 147132032) has the molecular formula C19H24BrN3O4 and a molecular weight of 438.32 g/mol. Its IUPAC name is 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol.

Molecular Properties

Compound Name2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol
PubChem CID147132032
Molecular FormulaC19H24BrN3O4
Molecular Weight438.32 g/mol
Exact Mass437.10
IUPAC Name2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol
SMILESCC1CC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC(C)C1OCCO
InChIInChI=1S/C19H24BrN3O4/c1-11-7-14(8-12(2)19(11)27-6-5-24)22-18-15-9-13(20)3-4-16(15)21-10-17(18)23(25)26/h3-4,9-12,14,19,24H,5-8H2,1-2H3,(H,21,22)
InChIKeyBQKGFERBFZCMFR-UHFFFAOYSA-N
XLogP4.13
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol with MolForge

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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-propan-2-yloxypropyl)quinolin-4-amine
CID 45876145
6-bromo-N-[3-(cyclopropylmethoxy)propyl]-3-nitroquinolin-4-amine
CID 45876159
(7-Bromo-3-nitroquinolin-4-yl)(tetrahydropyran-4-ylmethyl)amine
CID 21984259
4-[(3-Amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol
CID 43621181
4-[(6-Bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
CID 45876142
6-bromo-N-[4-(3-methyloxetan-3-yl)phenyl]-3-nitroquinolin-4-amine
CID 90422926
6-Bromo-N-cyclohexyl-3-nitroquinolin-4-amine
CID 118101681
3-[(6-Bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol
CID 118101709
4-[(3-Amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol
CID 118101724
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol?
The IUPAC name of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol (CID 147132032) is 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol.
What is the SMILES notation for 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol?
The canonical SMILES for 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol is CC1CC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC(C)C1OCCO.
What is the InChIKey of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol?
The InChIKey is BQKGFERBFZCMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O4/c1-11-7-14(8-12(2)19(11)27-6-5-24)22-18-15-9-13(20)3-4-16(15)21-10-17(18)23(25)26/h3-4,9-12,14,19,24H,5-8H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol?
2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol has a molecular weight of 438.32 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2,6-dimethylcyclohexyl]oxyethanol is sourced from PubChem (CID 147132032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).