2-bromo-N-[(E)-but-2-enyl]aniline

C10H12BrN — CID 12064676

IUPAC2-bromo-N-[(E)-but-2-enyl]aniline
SMILESC/C=C/CNc1ccccc1Br
InChIInChI=1S/C10H12BrN/c1-2-3-8-12-10-7-5-4-6-9(10)11/h2-7,12H,8H2,1H3/b3-2+
InChIKeyHYVSWZZBSUJZAJ-NSCUHMNNSA-N
MW226.12 g/mol
LogP3.44
Rot. Bonds3

About 2-bromo-N-[(E)-but-2-enyl]aniline

2-bromo-N-[(E)-but-2-enyl]aniline (PubChem CID 12064676) has the molecular formula C10H12BrN and a molecular weight of 226.12 g/mol. Its IUPAC name is 2-bromo-N-[(E)-but-2-enyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[(E)-but-2-enyl]aniline
PubChem CID12064676
Molecular FormulaC10H12BrN
Molecular Weight226.12 g/mol
Exact Mass225.02
IUPAC Name2-bromo-N-[(E)-but-2-enyl]aniline
SMILESC/C=C/CNc1ccccc1Br
InChIInChI=1S/C10H12BrN/c1-2-3-8-12-10-7-5-4-6-9(10)11/h2-7,12H,8H2,1H3/b3-2+
InChIKeyHYVSWZZBSUJZAJ-NSCUHMNNSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(E)-but-2-enyl]-3-chloroaniline
CID 107899336
2-bromo-N-[(E)-but-2-enyl]-5-fluoroaniline
CID 107899369
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
2-bromo-N-ethylaniline;hydrobromide
CID 175521152
5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline
CID 107899325
6-bromo-N-[(E)-but-2-enyl]pyridin-2-amine
CID 131242535
N-but-2-enylquinolin-5-amine
CID 139612149
3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline
CID 107899240
3-(2-bromoanilino)-2,2-dimethylpropan-1-ol
CID 81414093
1,2-bis(2-bromophenyl)hydrazine
CID 139124202
N-(2-bromophenyl)-2-ethylnon-7-enamide
CID 140646551
3-(2-bromoanilino)-N-prop-2-enylpropanamide
CID 109011948

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-but-2-enyl]aniline?
The IUPAC name of 2-bromo-N-[(E)-but-2-enyl]aniline (CID 12064676) is 2-bromo-N-[(E)-but-2-enyl]aniline.
What is the SMILES notation for 2-bromo-N-[(E)-but-2-enyl]aniline?
The canonical SMILES for 2-bromo-N-[(E)-but-2-enyl]aniline is C/C=C/CNc1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-but-2-enyl]aniline?
The InChIKey is HYVSWZZBSUJZAJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12BrN/c1-2-3-8-12-10-7-5-4-6-9(10)11/h2-7,12H,8H2,1H3/b3-2+.
What are the key properties of 2-bromo-N-[(E)-but-2-enyl]aniline?
2-bromo-N-[(E)-but-2-enyl]aniline has a molecular weight of 226.12 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-but-2-enyl]aniline is sourced from PubChem (CID 12064676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).