(Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane

C13H18BrNO — CID 143263053

IUPAC(Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane
SMILESC/C=C(\C=O)c1cc(Br)ccc1NC.CC
InChIInChI=1S/C11H12BrNO.C2H6/c1-3-8(7-14)10-6-9(12)4-5-11(10)13-2;1-2/h3-7,13H,1-2H3;1-2H3/b8-3+;
InChIKeyMJEFHSWJTIDQPR-DCDCITSCSA-N
MW284.20 g/mol
LogP4.12
Rot. Bonds3

About (Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane

(Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane (PubChem CID 143263053) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane.

Molecular Properties

Compound Name(Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane
PubChem CID143263053
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane
SMILESC/C=C(\C=O)c1cc(Br)ccc1NC.CC
InChIInChI=1S/C11H12BrNO.C2H6/c1-3-8(7-14)10-6-9(12)4-5-11(10)13-2;1-2/h3-7,13H,1-2H3;1-2H3/b8-3+;
InChIKeyMJEFHSWJTIDQPR-DCDCITSCSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-formyl-2-(methylamino)benzamide
CID 156568788
5-bromo-N-methyl-2-(methylamino)benzamide
CID 130751837
4-bromo-2-(methylamino)benzoic acid
CID 13384102
methyl 5-bromo-2-(trideuteriomethylamino)benzoate
CID 155292068
N-[[5-bromo-2-(methylamino)phenyl]-phenylmethylidene]hydroxylamine
CID 625564
2-[4-bromo-2-(methylamino)phenoxy]acetaldehyde
CID 177054962
2-[4-bromo-2-(methylamino)phenyl]-2-methylpropanal
CID 143821318
[4-bromo-2-(methylamino)phenyl]-hydroxyazanium
CID 170716961
N-(4-bromo-2-methylphenyl)-5-methyl-2-(methylamino)benzamide
CID 62509130
N-[5-bromo-2-(methylamino)phenyl]benzamide
CID 175288167
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
(Z)-3-[4-bromo-2-(methylamino)anilino]prop-2-enamide
CID 166876939

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane?
The IUPAC name of (Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane (CID 143263053) is (Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane.
What is the SMILES notation for (Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane?
The canonical SMILES for (Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane is C/C=C(\C=O)c1cc(Br)ccc1NC.CC.
What is the InChIKey of (Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane?
The InChIKey is MJEFHSWJTIDQPR-DCDCITSCSA-N. The full InChI is InChI=1S/C11H12BrNO.C2H6/c1-3-8(7-14)10-6-9(12)4-5-11(10)13-2;1-2/h3-7,13H,1-2H3;1-2H3/b8-3+;.
What are the key properties of (Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane?
(Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane has a molecular weight of 284.20 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane is sourced from PubChem (CID 143263053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).