N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine

C21H26BrFN2O — CID 123172298

IUPACN-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine
SMILESCCC(C)/C=N/c1cc(Br)c(OCCCCc2ccc(F)cc2)nc1C
InChIInChI=1S/C21H26BrFN2O/c1-4-15(2)14-24-20-13-19(22)21(25-16(20)3)26-12-6-5-7-17-8-10-18(23)11-9-17/h8-11,13-15H,4-7,12H2,1-3H3/b24-14+
InChIKeyMVRSDBCHDKHQCV-ZVHZXABRSA-N
MW421.35 g/mol
LogP6.44
Rot. Bonds9

About N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine

N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine (PubChem CID 123172298) has the molecular formula C21H26BrFN2O and a molecular weight of 421.35 g/mol. Its IUPAC name is N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine.

Molecular Properties

Compound NameN-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine
PubChem CID123172298
Molecular FormulaC21H26BrFN2O
Molecular Weight421.35 g/mol
Exact Mass420.12
IUPAC NameN-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine
SMILESCCC(C)/C=N/c1cc(Br)c(OCCCCc2ccc(F)cc2)nc1C
InChIInChI=1S/C21H26BrFN2O/c1-4-15(2)14-24-20-13-19(22)21(25-16(20)3)26-12-6-5-7-17-8-10-18(23)11-9-17/h8-11,13-15H,4-7,12H2,1-3H3/b24-14+
InChIKeyMVRSDBCHDKHQCV-ZVHZXABRSA-N
XLogP6.44
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-bromo-6-[2-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 90022632
ethane;1-fluoro-4-(4-methoxybutyl)benzene
CID 143010320
N'-[5-bromo-6-[1-(3,5-difluorophenyl)ethoxy]-2-methyl-3-pyridinyl]-N-methyl-N-propan-2-ylmethanimidamide
CID 71003625
1-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]propyl]benzene
CID 67023424
5-bromo-N-ethyl-N,2-dimethyl-6-(2-phenylethoxy)pyridine-3-carboximidamide
CID 175125862
diethoxy-[4-(4-fluorophenyl)butyl]-methylsilane
CID 90171092
(2R)-4-[(5-bromo-3,6-dimethyl-2-pyridinyl)oxy]butan-2-ol
CID 59544299
(E)-N-[4-(4-fluorophenyl)butoxy]-3,3-dimethylbutan-2-imine
CID 59409528
ethane;3-[4-(4-fluorophenyl)butyl]-5-methylpyridine
CID 145472925
5-(4-fluorophenyl)pentyl-hydroxy-di(propan-2-yl)silane
CID 90171924
1-(5-chloropentyl)-4-fluorobenzene
CID 57030730
2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene
CID 63431902

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine?
The IUPAC name of N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine (CID 123172298) is N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine.
What is the SMILES notation for N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine?
The canonical SMILES for N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine is CCC(C)/C=N/c1cc(Br)c(OCCCCc2ccc(F)cc2)nc1C.
What is the InChIKey of N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine?
The InChIKey is MVRSDBCHDKHQCV-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H26BrFN2O/c1-4-15(2)14-24-20-13-19(22)21(25-16(20)3)26-12-6-5-7-17-8-10-18(23)11-9-17/h8-11,13-15H,4-7,12H2,1-3H3/b24-14+.
What are the key properties of N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine?
N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine has a molecular weight of 421.35 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-6-[4-(4-fluorophenyl)butoxy]-2-methyl-3-pyridinyl]-2-methylbutan-1-imine is sourced from PubChem (CID 123172298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).