N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline

C20H21BrN2O3 — CID 126738314

IUPACN-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline
SMILESCOc1cc2nccc(Oc3cccc(NCCCBr)c3)c2cc1OC
InChIInChI=1S/C20H21BrN2O3/c1-24-19-12-16-17(13-20(19)25-2)23-10-7-18(16)26-15-6-3-5-14(11-15)22-9-4-8-21/h3,5-7,10-13,22H,4,8-9H2,1-2H3
InChIKeyYTFGAEWNXYVUBF-UHFFFAOYSA-N
MW417.30 g/mol
LogP5.24
Rot. Bonds8

About N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline

N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline (PubChem CID 126738314) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline.

Molecular Properties

Compound NameN-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline
PubChem CID126738314
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC NameN-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline
SMILESCOc1cc2nccc(Oc3cccc(NCCCBr)c3)c2cc1OC
InChIInChI=1S/C20H21BrN2O3/c1-24-19-12-16-17(13-20(19)25-2)23-10-7-18(16)26-15-6-3-5-14(11-15)22-9-4-8-21/h3,5-7,10-13,22H,4,8-9H2,1-2H3
InChIKeyYTFGAEWNXYVUBF-UHFFFAOYSA-N
XLogP5.24
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.30
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 54359484
methyl 3-(6,7-dimethoxyquinolin-4-yl)oxybenzoate
CID 71377074
methane;4,6,7-trimethoxyquinoline
CID 157066291
6,7-dimethoxy-N-(3-methoxyphenyl)quinolin-4-amine
CID 53264717
2-[4-(6,7-dimethoxyquinolin-4-yl)oxypyrazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 57396541
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-2-carboxamide
CID 11376060
2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67073859
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;dihydrochloride
CID 118991674
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-phenylaniline
CID 23022656
7-methoxy-4-(3-methoxyphenoxy)-N-methylquinoline-6-carboxamide
CID 69131598
2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-ethylanilino]-N-(3-fluorophenyl)acetamide
CID 143085595

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline?
The IUPAC name of N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline (CID 126738314) is N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline.
What is the SMILES notation for N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline?
The canonical SMILES for N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline is COc1cc2nccc(Oc3cccc(NCCCBr)c3)c2cc1OC.
What is the InChIKey of N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline?
The InChIKey is YTFGAEWNXYVUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-24-19-12-16-17(13-20(19)25-2)23-10-7-18(16)26-15-6-3-5-14(11-15)22-9-4-8-21/h3,5-7,10-13,22H,4,8-9H2,1-2H3.
What are the key properties of N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline?
N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline has a molecular weight of 417.30 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-3-(6,7-dimethoxyquinolin-4-yl)oxyaniline is sourced from PubChem (CID 126738314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).