6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine

C21H22BrN3O — CID 155927940

IUPAC6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine
SMILESCCCCOc1ccc(/C=N/Nc2cc(C)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C21H22BrN3O/c1-3-4-11-26-18-8-5-16(6-9-18)14-23-25-21-12-15(2)24-20-10-7-17(22)13-19(20)21/h5-10,12-14H,3-4,11H2,1-2H3,(H,24,25)/b23-14+
InChIKeyYJLUAODLALNCKB-OEAKJJBVSA-N
MW412.33 g/mol
LogP5.93
Rot. Bonds7

About 6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine

6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine (PubChem CID 155927940) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is 6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine
PubChem CID155927940
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine
SMILESCCCCOc1ccc(/C=N/Nc2cc(C)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C21H22BrN3O/c1-3-4-11-26-18-8-5-16(6-9-18)14-23-25-21-12-15(2)24-20-10-7-17(22)13-19(20)21/h5-10,12-14H,3-4,11H2,1-2H3,(H,24,25)/b23-14+
InChIKeyYJLUAODLALNCKB-OEAKJJBVSA-N
XLogP5.93
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-butoxyphenyl)methylideneamino]-4-methyl-6-phenylpyrimidin-2-amine
CID 2842180
6-ethoxy-N-[(E)-(3-fluorophenyl)methylideneamino]-2-methylquinolin-4-amine
CID 45480710
4-methyl-2-[(2E)-2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136726343
N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine
CID 2841999
N-(benzylideneamino)-6-fluoro-2-methylquinolin-4-amine
CID 44537203
N-[(E)-(4-butoxyphenyl)methylideneamino]aniline
CID 110337210
6-methyl-N-[(Z)-(4-pentoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110511992
N-[(4-fluorophenyl)methylideneamino]-7-methoxy-2-methylquinolin-4-amine
CID 44537115
N-[(3-chlorophenyl)methylideneamino]-6-methoxy-2-methylquinolin-4-amine
CID 44537106
2-[4-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135472546
N-ethyl-2-methyl-6-propoxyquinolin-4-amine
CID 55060024
3-[[(2,6-dimethylquinolin-4-yl)hydrazinylidene]methyl]phenol
CID 3141483

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine?
The IUPAC name of 6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine (CID 155927940) is 6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine?
The canonical SMILES for 6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine is CCCCOc1ccc(/C=N/Nc2cc(C)nc3ccc(Br)cc23)cc1.
What is the InChIKey of 6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine?
The InChIKey is YJLUAODLALNCKB-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-3-4-11-26-18-8-5-16(6-9-18)14-23-25-21-12-15(2)24-20-10-7-17(22)13-19(20)21/h5-10,12-14H,3-4,11H2,1-2H3,(H,24,25)/b23-14+.
What are the key properties of 6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine?
6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine has a molecular weight of 412.33 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(E)-(4-butoxyphenyl)methylideneamino]-2-methylquinolin-4-amine is sourced from PubChem (CID 155927940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).