4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline

C20H20Br2N2O — CID 178300366

IUPAC4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline
SMILESCCC1=CC(=C2C=C(C=CC2=N1)Br)OCCCNC3=CC=C(C=C3)Br
InChIInChI=1S/C20H20Br2N2O/c1-2-16-13-20(18-12-15(22)6-9-19(18)24-16)25-11-3-10-23-17-7-4-14(21)5-8-17/h4-9,12-13,23H,2-3,10-11H2,1H3
InChIKeyDMNVYYUGIJCKDR-UHFFFAOYSA-N
MW464.20 g/mol
LogP6.40
Rot. Bonds7

About 4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline

4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline (PubChem CID 178300366) has the molecular formula C20H20Br2N2O and a molecular weight of 464.20 g/mol. Its IUPAC name is 4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline
PubChem CID178300366
Molecular FormulaC20H20Br2N2O
Molecular Weight464.20 g/mol
Exact Mass463.99
IUPAC Name4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline
SMILESCCC1=CC(=C2C=C(C=CC2=N1)Br)OCCCNC3=CC=C(C=C3)Br
InChIInChI=1S/C20H20Br2N2O/c1-2-16-13-20(18-12-15(22)6-9-19(18)24-16)25-11-3-10-23-17-7-4-14(21)5-8-17/h4-9,12-13,23H,2-3,10-11H2,1H3
InChIKeyDMNVYYUGIJCKDR-UHFFFAOYSA-N
XLogP6.40
TPSA34.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity390

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.20
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Benzyl-2-(6-bromo-2-methyl-quinolin-4-yloxy)-acetamide
CID 70691354
6-Bromo-2-methoxyquinoline
CID 10657538
N-(2-Methoxybenzyl)-1,2,3,4-tetrahydroacridin-9-amine (8b)
CID 122199173
6-bromo-4-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-2-methylquinoline
CID 9668913
N-(4-bromophenyl)-6-ethoxy-2-methylquinolin-4-amine
CID 1187199
9-Acridinyl butyl ether
CID 45488807
2-(4-Bromophenyl)-n-((7-methoxy-2-phenylquinolin-3-yl)methyl)ethanamine
CID 52950002
4-(4-methoxyquinolin-2-yl)-N,N-dimethylaniline
CID 56946824
N,N-dimethyl-4-(4-propan-2-yloxyquinolin-2-yl)aniline
CID 56946827
4-Propan-2-yloxy-2-(4-pyrrolidin-1-ylphenyl)quinoline
CID 56946828
N-Monodesmethyl bedaquiline
CID 58853307
2-(6-bromo-2-methylquinolin-4-yl)oxy-N-(2-methoxyphenyl)acetamide
CID 100828868

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline?
The IUPAC name of 4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline (CID 178300366) is 4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline.
What is the SMILES notation for 4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline?
The canonical SMILES for 4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline is CCC1=CC(=C2C=C(C=CC2=N1)Br)OCCCNC3=CC=C(C=C3)Br.
What is the InChIKey of 4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline?
The InChIKey is DMNVYYUGIJCKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N2O/c1-2-16-13-20(18-12-15(22)6-9-19(18)24-16)25-11-3-10-23-17-7-4-14(21)5-8-17/h4-9,12-13,23H,2-3,10-11H2,1H3.
What are the key properties of 4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline?
4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline has a molecular weight of 464.20 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline is sourced from PubChem (CID 178300366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).