2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine

C12H17ClN2 — CID 144811193

IUPAC2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine
SMILESC=CN.Nc1ccccc1/C=C/CCCl
InChIInChI=1S/C10H12ClN.C2H5N/c11-8-4-3-6-9-5-1-2-7-10(9)12;1-2-3/h1-3,5-7H,4,8,12H2;2H,1,3H2/b6-3+;
InChIKeyCMZANWBLRLMYRQ-ZIKNSQGESA-N
MW224.74 g/mol
LogP3.00
Rot. Bonds3

About 2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine

2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine (PubChem CID 144811193) has the molecular formula C12H17ClN2 and a molecular weight of 224.74 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine
PubChem CID144811193
Molecular FormulaC12H17ClN2
Molecular Weight224.74 g/mol
Exact Mass224.11
IUPAC Name2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine
SMILESC=CN.Nc1ccccc1/C=C/CCCl
InChIInChI=1S/C10H12ClN.C2H5N/c11-8-4-3-6-9-5-1-2-7-10(9)12;1-2-3/h1-3,5-7H,4,8,12H2;2H,1,3H2/b6-3+;
InChIKeyCMZANWBLRLMYRQ-ZIKNSQGESA-N
XLogP3.00
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.74
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine?
The IUPAC name of 2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine (CID 144811193) is 2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine.
What is the SMILES notation for 2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine?
The canonical SMILES for 2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine is C=CN.Nc1ccccc1/C=C/CCCl.
What is the InChIKey of 2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine?
The InChIKey is CMZANWBLRLMYRQ-ZIKNSQGESA-N. The full InChI is InChI=1S/C10H12ClN.C2H5N/c11-8-4-3-6-9-5-1-2-7-10(9)12;1-2-3/h1-3,5-7H,4,8,12H2;2H,1,3H2/b6-3+;.
What are the key properties of 2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine?
2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine has a molecular weight of 224.74 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine is sourced from PubChem (CID 144811193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).