N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine

C21H24BrNO2 — CID 78110471

IUPACN-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine
SMILESCc1ccccc1C(CC(=NO)C1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO2/c1-15-4-2-3-5-19(15)20(16-6-8-18(22)9-7-16)14-21(23-24)17-10-12-25-13-11-17/h2-9,17,20,24H,10-14H2,1H3
InChIKeyVNMRCOWWLIWMNF-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.54
Rot. Bonds5

About N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine

N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine (PubChem CID 78110471) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine
PubChem CID78110471
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC NameN-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine
SMILESCc1ccccc1C(CC(=NO)C1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO2/c1-15-4-2-3-5-19(15)20(16-6-8-18(22)9-7-16)14-21(23-24)17-10-12-25-13-11-17/h2-9,17,20,24H,10-14H2,1H3
InChIKeyVNMRCOWWLIWMNF-UHFFFAOYSA-N
XLogP5.54
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.54
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

3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol
CID 78110498
4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol
CID 71555779
N-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridazin-4-ylpropylidene]hydroxylamine
CID 154041535
(NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine
CID 58043626
N-[3-(4-bromophenyl)-1-(2,5-dichlorophenyl)-3-(2-methylphenyl)propylidene]hydroxylamine
CID 76671396
5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 58043283
5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one
CID 58043431
4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 71555708
5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one
CID 173006381
4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane
CID 123406194
5-[3-(4-bromophenyl)-3-(2-methylphenyl)propanoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 66669168

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine?
The IUPAC name of N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine (CID 78110471) is N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine.
What is the SMILES notation for N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine?
The canonical SMILES for N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine is Cc1ccccc1C(CC(=NO)C1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine?
The InChIKey is VNMRCOWWLIWMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO2/c1-15-4-2-3-5-19(15)20(16-6-8-18(22)9-7-16)14-21(23-24)17-10-12-25-13-11-17/h2-9,17,20,24H,10-14H2,1H3.
What are the key properties of N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine?
N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine has a molecular weight of 402.33 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine is sourced from PubChem (CID 78110471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).