5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline

C10H11BrClNO — CID 107899511

IUPAC5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline
SMILESCc1cc(Br)cc(N)c1OC/C=C/Cl
InChIInChI=1S/C10H11BrClNO/c1-7-5-8(11)6-9(13)10(7)14-4-2-3-12/h2-3,5-6H,4,13H2,1H3/b3-2+
InChIKeySDPFWORSOJSISZ-NSCUHMNNSA-N
MW276.56 g/mol
LogP3.47
Rot. Bonds3

About 5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline

5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline (PubChem CID 107899511) has the molecular formula C10H11BrClNO and a molecular weight of 276.56 g/mol. Its IUPAC name is 5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline.

Molecular Properties

Compound Name5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline
PubChem CID107899511
Molecular FormulaC10H11BrClNO
Molecular Weight276.56 g/mol
Exact Mass274.97
IUPAC Name5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline
SMILESCc1cc(Br)cc(N)c1OC/C=C/Cl
InChIInChI=1S/C10H11BrClNO/c1-7-5-8(11)6-9(13)10(7)14-4-2-3-12/h2-3,5-6H,4,13H2,1H3/b3-2+
InChIKeySDPFWORSOJSISZ-NSCUHMNNSA-N
XLogP3.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline
CID 107898644
5-bromo-2-(methoxymethoxy)-3-methylaniline
CID 79844363
4-[(E)-3-chloroprop-2-enoxy]-2,5-dimethylaniline
CID 107899493
5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline
CID 79843008
5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
CID 54853076
5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
5-bromo-3-methyl-2-(3-phenoxypropoxy)aniline
CID 79842117
5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-methylaniline
CID 79843438
3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79844343
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
CID 112620685

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline?
The IUPAC name of 5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline (CID 107899511) is 5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline.
What is the SMILES notation for 5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline?
The canonical SMILES for 5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline is Cc1cc(Br)cc(N)c1OC/C=C/Cl.
What is the InChIKey of 5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline?
The InChIKey is SDPFWORSOJSISZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11BrClNO/c1-7-5-8(11)6-9(13)10(7)14-4-2-3-12/h2-3,5-6H,4,13H2,1H3/b3-2+.
What are the key properties of 5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline?
5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline has a molecular weight of 276.56 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline is sourced from PubChem (CID 107899511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).