N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine

C15H16BrNO2S — CID 76917671

IUPACN-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine
SMILESCC(CCc1ccc(OCc2sccc2Br)cc1)=NO
InChIInChI=1S/C15H16BrNO2S/c1-11(17-18)2-3-12-4-6-13(7-5-12)19-10-15-14(16)8-9-20-15/h4-9,18H,2-3,10H2,1H3
InChIKeyCAWSRGVAPXTHAZ-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.87
Rot. Bonds6

About N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine

N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine (PubChem CID 76917671) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine
PubChem CID76917671
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC NameN-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine
SMILESCC(CCc1ccc(OCc2sccc2Br)cc1)=NO
InChIInChI=1S/C15H16BrNO2S/c1-11(17-18)2-3-12-4-6-13(7-5-12)19-10-15-14(16)8-9-20-15/h4-9,18H,2-3,10H2,1H3
InChIKeyCAWSRGVAPXTHAZ-UHFFFAOYSA-N
XLogP4.87
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(NE)-N-[4-[4-[2-(dimethylamino)ethoxy]phenyl]butan-2-ylidene]hydroxylamine
CID 24707329
4-[4-(3-hydroxyiminobutyl)phenoxy]butan-1-ol
CID 76917502
(NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 54936027
(1S)-1-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 78932867
N-[1-[2-[(3-bromothiophen-2-yl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 77003640
(NE)-N-[4-[4-(4-methylpentoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 83159110
ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate
CID 65019528
(NZ)-N-[4-(4-phenoxyphenyl)butan-2-ylidene]hydroxylamine
CID 21296282
3-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide
CID 103567546
N-[4-[4-[(3-chloro-4-pyridinyl)methoxy]phenyl]butan-2-ylidene]hydroxylamine
CID 77075525
4-[(3-bromothiophen-2-yl)methoxy]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 102724403
N-ethyl-2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]-N-methylacetamide
CID 43309750

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine?
The IUPAC name of N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine (CID 76917671) is N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine is CC(CCc1ccc(OCc2sccc2Br)cc1)=NO.
What is the InChIKey of N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine?
The InChIKey is CAWSRGVAPXTHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-11(17-18)2-3-12-4-6-13(7-5-12)19-10-15-14(16)8-9-20-15/h4-9,18H,2-3,10H2,1H3.
What are the key properties of N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine?
N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine has a molecular weight of 354.27 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 76917671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).