methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate

C17H21BrN2O3 — CID 167987475

IUPACmethyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate
SMILESCOC(=O)c1nc2ccccc2c(NCCCCCCO)c1Br
InChIInChI=1S/C17H21BrN2O3/c1-23-17(22)16-14(18)15(19-10-6-2-3-7-11-21)12-8-4-5-9-13(12)20-16/h4-5,8-9,21H,2-3,6-7,10-11H2,1H3,(H,19,20)
InChIKeyDJURMBCWXLOIEQ-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.75
Rot. Bonds8

About methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate

methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate (PubChem CID 167987475) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate
PubChem CID167987475
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Namemethyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate
SMILESCOC(=O)c1nc2ccccc2c(NCCCCCCO)c1Br
InChIInChI=1S/C17H21BrN2O3/c1-23-17(22)16-14(18)15(19-10-6-2-3-7-11-21)12-8-4-5-9-13(12)20-16/h4-5,8-9,21H,2-3,6-7,10-11H2,1H3,(H,19,20)
InChIKeyDJURMBCWXLOIEQ-UHFFFAOYSA-N
XLogP3.75
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(6-hydroxyhexylamino)quinoline-3-carboxylic acid
CID 107853405
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
4-(6-hydroxyhexylamino)quinazoline-2-carboxylic acid
CID 107853406
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
5-(2,1-benzothiazol-3-ylamino)pentan-1-ol
CID 107302591
N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride
CID 54598620
4-[(2-hydrazinylquinazolin-4-yl)amino]butan-1-ol
CID 106847076
methyl acridine-9-carboxylate
CID 21211
methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate
CID 110432495
N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine
CID 162643745
N'-acridin-9-yl-N-(5-acridin-9-ylpentyl)propane-1,3-diamine
CID 58572013
methyl 2,3-dihydro-1H-pyrrolo[3,4-c]quinoline-4-carboxylate
CID 156634566

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate?
The IUPAC name of methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate (CID 167987475) is methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate?
The canonical SMILES for methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate is COC(=O)c1nc2ccccc2c(NCCCCCCO)c1Br.
What is the InChIKey of methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate?
The InChIKey is DJURMBCWXLOIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-23-17(22)16-14(18)15(19-10-6-2-3-7-11-21)12-8-4-5-9-13(12)20-16/h4-5,8-9,21H,2-3,6-7,10-11H2,1H3,(H,19,20).
What are the key properties of methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate?
methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(6-hydroxyhexylamino)quinoline-2-carboxylate is sourced from PubChem (CID 167987475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).