3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline

C11H13BrClNO — CID 82867622

IUPAC3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC/C=C/CCl)c1
InChIInChI=1S/C11H13BrClNO/c1-15-11-7-9(12)6-10(8-11)14-5-3-2-4-13/h2-3,6-8,14H,4-5H2,1H3/b3-2+
InChIKeyBPBVGMNOZVELOF-NSCUHMNNSA-N
MW290.59 g/mol
LogP3.66
Rot. Bonds5

About 3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline

3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline (PubChem CID 82867622) has the molecular formula C11H13BrClNO and a molecular weight of 290.59 g/mol. Its IUPAC name is 3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline
PubChem CID82867622
Molecular FormulaC11H13BrClNO
Molecular Weight290.59 g/mol
Exact Mass288.99
IUPAC Name3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC/C=C/CCl)c1
InChIInChI=1S/C11H13BrClNO/c1-15-11-7-9(12)6-10(8-11)14-5-3-2-4-13/h2-3,6-8,14H,4-5H2,1H3/b3-2+
InChIKeyBPBVGMNOZVELOF-NSCUHMNNSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid
CID 103262053
methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate
CID 103262067
3-bromo-5-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 82867863
methyl 2-(3-bromo-5-methoxyanilino)acetate
CID 82867874
3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102881005
3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline
CID 82868129
4-(3-bromo-5-methoxyanilino)butan-1-ol
CID 82868117
3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 82860228
3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528
3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline
CID 82858320
N-[(3-bromo-5-methoxyphenyl)carbamoyl]-2-chloroacetamide
CID 82860744
5-(3-bromo-5-methoxyanilino)pentan-1-ol
CID 82868448

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline (CID 82867622) is 3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline is COc1cc(Br)cc(NC/C=C/CCl)c1.
What is the InChIKey of 3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline?
The InChIKey is BPBVGMNOZVELOF-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13BrClNO/c1-15-11-7-9(12)6-10(8-11)14-5-3-2-4-13/h2-3,6-8,14H,4-5H2,1H3/b3-2+.
What are the key properties of 3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline?
3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline has a molecular weight of 290.59 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline is sourced from PubChem (CID 82867622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).