(NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine

C22H21BrN2O — CID 58043626

IUPAC(NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine
SMILESCc1ccccc1[C@H](C/C(Cc1ccccn1)=N\O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O/c1-16-6-2-3-8-21(16)22(17-9-11-18(23)12-10-17)15-20(25-26)14-19-7-4-5-13-24-19/h2-13,22,26H,14-15H2,1H3/b25-20-/t22-/m1/s1
InChIKeyQDBVAPGGSOESJI-IVYNLYIOSA-N
MW409.33 g/mol
LogP5.75
Rot. Bonds6

About (NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine

(NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine (PubChem CID 58043626) has the molecular formula C22H21BrN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is (NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine
PubChem CID58043626
Molecular FormulaC22H21BrN2O
Molecular Weight409.33 g/mol
Exact Mass408.08
IUPAC Name(NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine
SMILESCc1ccccc1[C@H](C/C(Cc1ccccn1)=N\O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O/c1-16-6-2-3-8-21(16)22(17-9-11-18(23)12-10-17)15-20(25-26)14-19-7-4-5-13-24-19/h2-13,22,26H,14-15H2,1H3/b25-20-/t22-/m1/s1
InChIKeyQDBVAPGGSOESJI-IVYNLYIOSA-N
XLogP5.75
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.33
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridazin-4-ylpropylidene]hydroxylamine
CID 154041535
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one
CID 173006381
N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine
CID 78110471
N-[3-(4-bromophenyl)-1-(2,5-dichlorophenyl)-3-(2-methylphenyl)propylidene]hydroxylamine
CID 76671396
ethane;N-(1-phenyl-2-pyridin-2-ylethylidene)hydroxylamine
CID 90945952
4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine
CID 91898731
3-(4-bromophenyl)-1-(2,5-difluorophenyl)-3-(2-methylphenyl)propan-1-one
CID 67015511
1-(4-bromophenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43178958
5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one
CID 58043431
1-bromo-4-[1-(2-methylphenyl)ethyl]benzene
CID 71518832
1-bromo-4-[bromo-(2-methylphenyl)methyl]benzene
CID 63439600

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine (CID 58043626) is (NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine is Cc1ccccc1[C@H](C/C(Cc1ccccn1)=N\O)c1ccc(Br)cc1.
What is the InChIKey of (NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine?
The InChIKey is QDBVAPGGSOESJI-IVYNLYIOSA-N. The full InChI is InChI=1S/C22H21BrN2O/c1-16-6-2-3-8-21(16)22(17-9-11-18(23)12-10-17)15-20(25-26)14-19-7-4-5-13-24-19/h2-13,22,26H,14-15H2,1H3/b25-20-/t22-/m1/s1.
What are the key properties of (NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine?
(NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine has a molecular weight of 409.33 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 58043626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).