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

C11H14BrNO — CID 107898644

IUPAC5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline
SMILESC/C=C/COc1c(C)cc(Br)cc1N
InChIInChI=1S/C11H14BrNO/c1-3-4-5-14-11-8(2)6-9(12)7-10(11)13/h3-4,6-7H,5,13H2,1-2H3/b4-3+
InChIKeyVIQPBFYTYGPKPD-ONEGZZNKSA-N
MW256.14 g/mol
LogP3.29
Rot. Bonds3

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

5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline (PubChem CID 107898644) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline.

Molecular Properties

Compound Name5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline
PubChem CID107898644
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline
SMILESC/C=C/COc1c(C)cc(Br)cc1N
InChIInChI=1S/C11H14BrNO/c1-3-4-5-14-11-8(2)6-9(12)7-10(11)13/h3-4,6-7H,5,13H2,1-2H3/b4-3+
InChIKeyVIQPBFYTYGPKPD-ONEGZZNKSA-N
XLogP3.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline
CID 107899511
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
CID 112620685
5-bromo-2-(methoxymethoxy)-3-methylaniline
CID 79844363
3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline
CID 107898603
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
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
2-(2-amino-4-bromo-6-methylphenoxy)-N-ethyl-N-methylacetamide
CID 79843874
5-bromo-3-methyl-2-(3-phenoxypropoxy)aniline
CID 79842117
5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-methylaniline
CID 79843438

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline?
The IUPAC name of 5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline (CID 107898644) is 5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline.
What is the SMILES notation for 5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline?
The canonical SMILES for 5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline is C/C=C/COc1c(C)cc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline?
The InChIKey is VIQPBFYTYGPKPD-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-3-4-5-14-11-8(2)6-9(12)7-10(11)13/h3-4,6-7H,5,13H2,1-2H3/b4-3+.
What are the key properties of 5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline?
5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline has a molecular weight of 256.14 g/mol, XLogP of 3.29, 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)-but-2-enoxy]-3-methylaniline is sourced from PubChem (CID 107898644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).